identifier stringlengths 7 18 | formula stringlengths 5 16 | smiles stringlengths 5 141 | inchikey stringlengths 27 27 | precursor_mz float64 75.1 987 | adduct stringclasses 1
value | collision_energy float64 35 35 | peak_formula dict |
|---|---|---|---|---|---|---|---|
CCMSLIB00000001563 | C41H55N5O7 | CC(C)CC1OC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O | GWGKNTICBPKKKW-UHFFFAOYSA-N | 730.417426 | [M+H]+ | 35 | {
"formula": [
"C11NO2H15",
"C11NO3H17",
"C41N5O7H55",
"C15H14",
"C15N2O3H24",
"C6NH13",
"C8N4OH15",
"C18N2O4H30",
"C12N2O3H22",
"C8NH9",
"C10NOH15",
"C16N2O4H24",
"C22NO2H29",
"C10N4O5H25",
"C12NH13",
"C15OH16",
"C5NO2H9",
"C13NO2H15",
"C30N... |
CCMSLIB00000001574 | C28H40N4O5 | CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O | DEUCVOIWOGPZGS-UHFFFAOYSA-N | 513.307147 | [M+H]+ | 35 | {
"formula": [
"C6NOH9",
"C9NOH17",
"C8NH9",
"C15N2O2H26",
"C16N2O3H26",
"C19N3O4H31",
"C12N2O2H22",
"C7NO2H9",
"C19NH25",
"C9NH15",
"C7N4H16",
"C13N2O3H22",
"C9OH14",
"C4N4H8",
"C15N2O2H18",
"C11N4O5H27",
"C28H30",
"C5O3H12",
"C14N2OH18",
... |
CCMSLIB00000001590 | C28H42N4O5 | CCC(O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O | ZRWKFXOGNFQPMY-UHFFFAOYSA-N | 515.322797 | [M+H]+ | 35 | {
"formula": [
"C19N3O4H33",
"C15N2O2H28",
"C16N2O3H28",
"C28N4O5H42",
"C27N4O4H42",
"C28H32",
"C15N2O2H18",
"C5N4OH7",
"C7N4H17",
"C14N2OH18",
"C8NH9",
"C18N3O3H23",
"C19NH27",
"C4N4OH9",
"C13N2O3H24",
"C6NOH9",
"C13N2O2H22",
"C20NOH27",
"C1... |
CCMSLIB00000001598 | C45H83N7O8 | CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C | VCAGNEUDNVLWPT-UHFFFAOYSA-N | 850.637589 | [M+H]+ | 35 | {
"formula": [
"C41NH48",
"C32N7O4H58",
"C34N6OH47",
"C45N7O8H83",
"C41N4H57",
"C27N6O3H49",
"C18N4O8H37",
"C14N6O2H25",
"C45N7O7H81",
"C45N7O7H82",
"C28N4O7H52",
"C21N5O2H38",
"C9N5OH16",
"C33N2O2H50",
"C27NO4H36",
"C35N2O6H62",
"C45N6O8H81",
"C... |
CCMSLIB00000001606 | C31H55N5O7 | CCCCCCC(C)C1OC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C1C | QURRTAYEASAREY-UHFFFAOYSA-N | 610.416504 | [M+H]+ | 35 | {
"formula": [
"C17N5O2H30",
"C25N3O4H43",
"C31N5O7H55",
"C28N4O6H50",
"C17N5O3H32",
"C25N3O5H45",
"C28N4O5H48",
"C14N4O5H33",
"C20N5O6H44",
"C30N5O6H55",
"C9N2O2H16",
"C29N2O7H51",
"C12N3O4H23",
"C16N5OH30",
"C12N4O2H23",
"C29N2O3H44",
"C12N4OH21",
... |
CCMSLIB00000001621 | C27H48N6O9 | O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1 | NHKCCADZVLTPPO-UHFFFAOYSA-N | 601.357117 | [M+H]+ | 35 | {
"formula": [
"C27N6O9H48",
"C20NO7H34",
"C9N2O3H16",
"C15N3O9H35",
"C5NH9",
"C14N6OH14",
"C9N2O2H14",
"C9NO2H11",
"C14N6O2H16",
"C7N5O2H15",
"C9N2OH12",
"C22N3O4H32",
"C5NOH11",
"C4NO2H5",
"C8NO2H11",
"C10N6H14",
"C20NO6H32",
"C24NO9H36",
"... |
CCMSLIB00000001631 | C44H62N8O11 | CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)C2CC(O)CN2C1=O | SATIISJKSAELDC-UHFFFAOYSA-N | 879.461914 | [M+H]+ | 35 | {
"formula": [
"C44N8O11H62",
"C19N4O5H32",
"C4NO2H5",
"C7NH15",
"C8N2O3H12",
"C16N3O4H27",
"C10N2O3H8",
"C11N2O2H20",
"C14N3O3H25",
"C8N5H18",
"C10NO2H15",
"C28NOH31",
"C8NH9",
"C3NOH5",
"C9NOH15",
"C4NOH7",
"C8NOH15",
"C9NO2H11",
"C15N3O3H1... |
CCMSLIB00000001673 | C36H57N5O7 | CCCCCCC(C)C1CC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O1 | HQEBGENSMXBRMP-UHFFFAOYSA-N | 672.433076 | [M+H]+ | 35 | {
"formula": [
"C8NH9",
"C6NOH9",
"C18N2O3H30",
"C9NO2H11",
"C12NOH21",
"C13NO2H21",
"C11OH18",
"C17N2O2H30",
"C26O5H43",
"C10N2OH20",
"C21N3OH30",
"C12N2O3H16",
"C8N2OH16",
"C16N2H21",
"C13N4O5H31",
"C11N2O2H20",
"C9N2O2H16",
"C6N2OH12",
"C2... |
CCMSLIB00000004235 | C19H16ClNO4 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | CGIGDMFJXJATDK-UHFFFAOYSA-N | 358.084062 | [M+H]+ | 35 | {
"formula": [
"C7OH3Cl",
"C7OH3Cl",
"C6H3Cl",
"C19NO4H16Cl",
"C11NOH11",
"C6H3Cl",
"C11NOH11",
"C11NOH11",
"C6H3Cl",
"C12NO2H11",
"C9NH8",
"C5NO4H",
"C18NO2H14Cl",
"C6O2H6",
"C10NOH8",
"C6OH5Cl",
"C7O4H11",
"C10NH4",
"C12NO2H11",
"C16NO4... |
CCMSLIB00000004313 | C11H12N4O3S | COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | GPTONYMQFTZPKC-UHFFFAOYSA-N | 281.071 | [M+H]+ | 35 | {
"formula": [
"C6NOH5",
"C5N3OH7",
"C9N4H7",
"C4N3OH4",
"C10N4OH7",
"C5N3OH6",
"C6NO2SH5",
"C5N3OH5",
"C11N4OH10",
"C9N3H6",
"C4N3OH2",
"C8N3H6",
"C7N2H5",
"C11N3OH7",
"C2N4O2H6",
"C8N2H6",
"C10N3OH7",
"C9N3OH7",
"C4NSH11",
"C5NO3H9",
... |
CCMSLIB00000004375 | C17H20N4S | Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCN(C)CC1 | WXPNDRBBWZMPQG-UHFFFAOYSA-N | 313.148682 | [M+H]+ | 35 | {
"formula": [
"C14N3SH13",
"C17N4SH20",
"C16N3SH15",
"C12N2SH8",
"C12N3SH11",
"C11N2SH5",
"C11N2H8",
"C14N2SH10",
"C12N2SH10",
"C14N3H12",
"C12N2H7",
"C16N2H6",
"C14N3H11",
"C12N2SH7",
"C16N3H7",
"C17N4SH18",
"C14N3SH11",
"C11NSH7",
"C12N3H8... |
CCMSLIB00000004469 | C24H30O6 | COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13 | JUKPWJGBANNWMW-UHFFFAOYSA-N | 415.211395 | [M+H]+ | 35 | {
"formula": [
"C24O6H30",
"C10O2H10",
"C24O5H28",
"C22O3H24",
"C23O5H26",
"C22O4H26",
"C8OH8",
"C22O2H22",
"C23O4H24",
"C24O4H26",
"C11O3H14",
"C23O3H22",
"C13O3H16",
"C13O2H14",
"C21O2H26",
"C19O3H22",
"C6O2H6",
"C23O4H28",
"C14O3H14",
... |
CCMSLIB00000004480 | C8H10FN3O3S | Nc1nc(=O)n(C2CSC(CO)O2)cc1F | XQSPYNMVSIKCOC-UHFFFAOYSA-N | 248.049967 | [M+H]+ | 35 | {
"formula": [
"C4N3OH4F",
"C4N3OH4F",
"C4N3OH4F",
"C4N2OHF",
"C4N3H2F",
"C4OSH4",
"C4OSH4",
"C8N3O3SH10F",
"C2N3SH2",
"C7N2",
"C4N2O3H6",
"C4N3H2F",
"C4N2O3H6",
"C7N2",
"C6N2H10F",
"C4N2OSH5",
"C3N3H4F",
"C6NH7F",
"C7H9F",
"C3NO3H4"
],... |
CCMSLIB00000004492 | C21H28O5 | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO | OIGNJSKKLXVSLS-UHFFFAOYSA-N | 361.202 | [M+H]+ | 35 | {
"formula": [
"C10OH10",
"C8OH8",
"C12OH10",
"C12OH12",
"C9H10",
"C8H8",
"C9OH10",
"C8H10",
"C16OH14",
"C18OH18",
"C10OH8",
"C9H8",
"C11OH10",
"C12H10",
"C9OH7",
"C11OH9",
"C10H10",
"C15OH12",
"C17OH16",
"C11OH12",
"C16OH12",
"C1... |
CCMSLIB00000004518 | C24H28N2O3 | COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 | HRRBJVNMSRJFHQ-UHFFFAOYSA-N | 393.217269 | [M+H]+ | 35 | {
"formula": [
"C24N2O3H28",
"C12N2OH16",
"C14N2O2H20",
"C13N2O2H18",
"C11N2OH13",
"C9NOH11",
"C8NOH9",
"C13OH10",
"C6NOH11",
"C9NOH10",
"C15NO2H17",
"C14N2OH18",
"C10NOH11",
"C11N2OH16",
"C5NOH9",
"C11OH8",
"C24N2O2H26",
"C8NOH7",
"C14N2OH20... |
CCMSLIB00000004544 | C14H13N5O5S2 | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1 | RTXOFQZKPXMALH-UHFFFAOYSA-N | 396.043091 | [M+H]+ | 35 | {
"formula": [
"C7N4O3SH6",
"C14N5O5S2H13",
"C4N3SH3",
"C7NO2SH7",
"C8N4O3S2H6",
"C11NO3H4",
"C12NO3H2",
"C7NOSH5",
"C7N4O2S2H6",
"C6N4OSH6",
"C12O2SH4",
"CN4SH",
"C7N4O2SH6",
"C9N2O2SH6",
"C13N4O3S2H10",
"C9O2H",
"C8NO2SH7",
"C7N4O2S2H8",
"C... |
CCMSLIB00000004549 | C14H13N5O5S2 | C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1 | RTXOFQZKPXMALH-UHFFFAOYSA-N | 396.043087 | [M+H]+ | 35 | {
"formula": [
"C14N5O5S2H13",
"C14N5O5S2H13",
"C13N5",
"C4N3SH3",
"C13N5",
"C5N4OSH5",
"C14N5O5S2H13",
"C7N4O2SH4",
"C8N4O3S2H6",
"C7N4O2S2H6",
"C5N4SH3",
"C6N4OSH6",
"C11NO3H4",
"C10N3OSH2",
"C9N4OH",
"C12NO4H4",
"C12NO3H4",
"C5N4OSH5",
"C3... |
CCMSLIB00000004566 | C18H28N2O | CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | LEBVLXFERQHONN-UHFFFAOYSA-N | 289.22744 | [M+H]+ | 35 | {
"formula": [
"C9NH17",
"C18N2OH28",
"C9NH17",
"C9NH17",
"C18N2OH28",
"C7NH13",
"C9NOH11",
"C9NOH11",
"C9NOH11",
"C9NH15",
"C7NH8",
"C8NH11",
"C8H8",
"C9NH9",
"C7NH13",
"C8NH11"
],
"formula_mass_no_adduct": [
140.143375996,
289.227439968,
... |
CCMSLIB00000004573 | C15H22O3 | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | HEMJJKBWTPKOJG-UHFFFAOYSA-N | 251.164 | [M+H]+ | 35 | {
"formula": [
"C7O2H12",
"C8OH10",
"C6OH12",
"C7OH7",
"C9H10",
"C11OH12",
"C8H6",
"C7OH10",
"C10OH9",
"C8OH8",
"C9OH10",
"C10H12",
"C8H10"
],
"formula_mass_no_adduct": [
129.091006076,
123.080441392,
101.096091456,
108.056966296,
119.0855267... |
CCMSLIB00000004619 | C16H21Cl2N3O2 | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | YTKUWDBFDASYHO-UHFFFAOYSA-N | 358.108359 | [M+H]+ | 35 | {
"formula": [
"C16N3O2H21Cl2",
"C16N3O2H21Cl2",
"C13N3OH13",
"C16N3OH19Cl2",
"C16N3OH18Cl",
"C15N2OH11",
"C16N3OH19Cl2",
"C14N3OH13",
"C12N3H13",
"C13N3H16Cl2",
"C10N3H10",
"C13N3O2H15",
"C14N3OH15",
"C15N2OH10Cl",
"C15N3H18Cl",
"C13N3H13",
"C14N3OH... |
CCMSLIB00000004667 | C10H12N4O3 | O=c1[nH]cnc2c1ncn2C1CCC(CO)O1 | BXZVVICBKDXVGW-UHFFFAOYSA-N | 237.098217 | [M+H]+ | 35 | {
"formula": [
"C5N4OH4",
"C5N4OH4",
"C5N4OH4",
"C4N3OH3",
"C5N4H2",
"C5O2H8",
"C5O2H8",
"C4N3OH3",
"C5N3OH",
"C5N4H2",
"C7NOH4",
"C5N4OH5",
"C9OH12",
"C9OH12",
"C7O3H4",
"C6N2O2H5",
"C10N4O3H12",
"C7N2OH7",
"C5N3OH",
"C6N3OH7"
],
"fo... |
CCMSLIB00000004678 | C22H29FO5 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | UREBDLICKHMUKA-UHFFFAOYSA-N | 393.209 | [M+H]+ | 35 | {
"formula": [
"C17OH16",
"C10OH10",
"C19O5H27F",
"C20OH22",
"C20OH20",
"C22O3H24",
"C12OH10",
"C21OH22",
"C19O3H23F",
"C17OH18",
"C12OH12",
"C9OH10",
"C11OH12",
"C21O2H24",
"C16OH14",
"C10OH12",
"C15OH14",
"C11O2H12",
"C8H10",
"C22OH20",... |
CCMSLIB00000004692 | C33H47NO13 | CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O | NCXMLFZGDNKEPB-UHFFFAOYSA-N | 666.311584 | [M+H]+ | 35 | {
"formula": [
"C27O9H34",
"C30NO5H30",
"C27O7H30",
"C33NO12H45",
"C14OH18",
"C26O6H32",
"C33NO13H47",
"C33O12H41",
"C19NO11H30",
"C9H10",
"C16NO13H34",
"C13H10",
"C6NO11H14",
"C16NO12H32",
"C13O10H28",
"C16NO7H24",
"C32O11H6",
"C8H8",
"C13NO... |
CCMSLIB00000004733 | C37H42F2N8O4 | CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | RAGOYPUPXAKGKH-UHFFFAOYSA-N | 701.33783 | [M+H]+ | 35 | {
"formula": [
"C37N8O4H42F2",
"C37N8O3H40F2",
"C37N2O4H39F2",
"C35N2O3H30F",
"C37N6OH32F2",
"C23NOH18F",
"C19OH14F",
"C7H4F2",
"C17N7O3H19",
"C36N8O2H36F",
"C2N7H6F",
"C15H9F",
"C37N8O2H38F2",
"C12N3O4H20",
"C8N7H8",
"C35N4O4H36F",
"C21N8OH25",
... |
CCMSLIB00000004749 | C23H30O6 | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C | LRJOMUJRLNCICJ-UHFFFAOYSA-N | 403.210388 | [M+H]+ | 35 | {
"formula": [
"C23O5H28",
"C21O2H22",
"C21O3H24",
"C21OH20",
"C10OH10",
"C23O4H26",
"C23O6H30",
"C20OH22",
"C12OH10",
"C16OH14",
"C19OH20",
"C4O3H4",
"C12OH12",
"C17OH16",
"C10O2H12",
"C23O3H24",
"C9OH10",
"C19OH18",
"C17OH18",
"C11OH12"... |
CCMSLIB00000004805 | C22H30N6O4S | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 | BNRNXUUZRGQAQC-UHFFFAOYSA-N | 475.212201 | [M+H]+ | 35 | {
"formula": [
"C22N6O4SH30",
"C22N6O4SH30",
"C5N2H11",
"C5N2H11",
"C15N4O2H14",
"C17N4O2H18",
"C5N2H11",
"C22N6O4SH30",
"C15N4O3H14",
"C9N6O4SH22",
"C7N6O4SH16",
"C15N4O2H14",
"C13N4O2H9",
"C6N6O3SH18",
"C9N6O4SH24",
"C5N6O4SH14",
"C5N2O2SH10",
... |
CCMSLIB00000004858 | C25H28N6O7S3 | CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1 | AFZFFLVORLEPPO-UHFFFAOYSA-N | 621.125 | [M+H]+ | 35 | {
"formula": [
"C9NOS2H5",
"C8N4O3SH8",
"C7N4OSH8",
"C4N3SH3",
"C7OS3H13",
"C6N4SH5",
"C6O6SH8",
"C11N2OS2H8",
"C5N3OSH5",
"C11N2O2S2H6",
"C15N5SH2",
"C6S3H13",
"C7N4OS2H6",
"C4N3SH2",
"C9NSH7",
"C7N4O7H4",
"C12N3O7H5",
"C9N2SH8",
"C6N2O4S3H1... |
CCMSLIB00000004871 | C38H69NO13 | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O | AGOYDEPGAOXOCK-UHFFFAOYSA-N | 748.48291 | [M+H]+ | 35 | {
"formula": [
"C38NO13H69",
"C8NO2H15",
"C37NO5H51",
"C6NOH13",
"C6O2H10",
"C29NO9H51",
"C16NO5H29",
"C33O12H2",
"C37NO12H65",
"C33O5H45",
"C31NO6H57",
"C27NO7H17",
"C36NO10H",
"C7O2H10",
"C9NOH19",
"C38NO13H65",
"C32NO8H62",
"C21O5H32",
"C3... |
CCMSLIB00000004903 | C10H10N4O2S | Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | SEEPANYCNGTZFQ-UHFFFAOYSA-N | 251.059723 | [M+H]+ | 35 | {
"formula": [
"C10N4O2SH10",
"C6NO2SH5",
"C6NO2SH5",
"C6NOH5",
"C6NOH5",
"C6NOH5",
"C4N3O2SH3",
"C10N4H8",
"C10N4OSH8",
"C10N4H8",
"C10N4O2SH10",
"C10N3H5",
"C5N4O2H7",
"C10N4H10",
"C4N4H4",
"C10N4H10",
"C4N4OSH3",
"C7N4O",
"C9N3H7",
"C2... |
CCMSLIB00000004978 | C10H12N2O4 | Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O | XNKLLVCARDGLGL-UHFFFAOYSA-N | 225.086983 | [M+H]+ | 35 | {
"formula": [
"C5N2O2H6",
"C5N2O2H6",
"C5NO2H3",
"C10N2O4H12",
"C10N2O3H10",
"C5N2OH4",
"C6N2O4H4",
"C5N2OH4",
"C7NOH12",
"C7NOH12",
"C7NOH12",
"C10N2O4H12",
"C5N2O2H7"
],
"formula_mass_no_adduct": [
127.050203884,
127.050203884,
110.023654788,
... |
CCMSLIB00000004999 | C21H23NO | CN(C)C(CCOc1cccc2ccccc12)c1ccccc1 | USRHYDPUVLEVMC-UHFFFAOYSA-N | 306.185241 | [M+H]+ | 35 | {
"formula": [
"C19OH16",
"C11OH8",
"C10H8",
"C21NOH23",
"C10H6",
"C13OH10",
"C9H8",
"C19OH16",
"C9H8",
"C13OH10",
"C9H8",
"C11OH8",
"C9H6",
"C12H10",
"C10H8",
"C17OH12",
"C13OH10",
"C10H6",
"C13H8",
"C12H8",
"C17H10",
"C10H8",
... |
CCMSLIB00000005045 | C26H32F2O7 | CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C | WJOHZNCJWYWUJD-UHFFFAOYSA-N | 495.220612 | [M+H]+ | 35 | {
"formula": [
"C26O7H32F2",
"C26O7H31F",
"C26O7H30",
"C21O4H20",
"C26O5H24",
"C24O3H22F2",
"C24O3H20",
"C18O4H20F2",
"C20O2H18",
"C20O6H23F",
"C21O3H18",
"C20O3H20",
"C19O2H16",
"C4O3H4",
"C24O3H21F",
"C25O3H27F2",
"C18O3H17F",
"C23O6H26F2",
... |
CCMSLIB00000005052 | C21H26O2 | C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC | SIGSPDASOTUPFS-UHFFFAOYSA-N | 311.200714 | [M+H]+ | 35 | {
"formula": [
"C7OH8",
"C21O2H26",
"C9OH10",
"C7OH6",
"C11H12",
"C9OH8",
"C10H10",
"C9H10",
"C10OH10",
"C14OH16",
"C8H8",
"C13H14",
"C10H8",
"C11H10",
"C11OH10",
"C12H12",
"C9H12",
"C10H12",
"C14H16",
"C16OH22",
"C12H16",
"C8OH8"... |
CCMSLIB00000005204 | C16H20N4O3S | Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1 | NGBFQHCMQULJNZ-UHFFFAOYSA-N | 349.133 | [M+H]+ | 35 | {
"formula": [
"C12N2H10",
"C11N2H7",
"C12N3O2SH13",
"C5N2SH4",
"C12N2H9",
"C12N2OSH9",
"C11N2OSH10",
"C12N2O2SH10",
"C4N4O3SH14",
"C4N4O3SH13",
"C11N2SH8",
"C10N2SH10",
"C4N4O2SH12",
"C7NOH7",
"C6N2SH4",
"C11NH9",
"C3N4O3SH12",
"C10H8",
"C12... |
CCMSLIB00000005221 | C24H31FO6 | CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | YNDXUCZADRHECN-UHFFFAOYSA-N | 435.218 | [M+H]+ | 35 | {
"formula": [
"C24O5H28",
"C21O4H22",
"C15OH16",
"C18O4H21F",
"C20O3H22",
"C20O2H20",
"C10OH10",
"C16OH16",
"C16OH14",
"C21O5H24",
"C19OH18",
"C19O2H18",
"C20OH18",
"C17OH16",
"C19OH20",
"C12OH10",
"C19O2H20",
"C19OH16",
"C18OH18",
"C18O... |
CCMSLIB00000005228 | C24H31FO6 | CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 | YNDXUCZADRHECN-UHFFFAOYSA-N | 435.217743 | [M+H]+ | 35 | {
"formula": [
"C24O6H31F",
"C24O6H31F",
"C24O6H30",
"C21O4H22",
"C21O6H29F",
"C24O6H30",
"C24O6H30",
"C20O2H20",
"C20O3H22",
"C21O5H24",
"C24O5H28",
"C18O4H21F",
"C16OH16",
"C21O5H24",
"C21O4H22",
"C15OH16",
"C21O4H22",
"C9O6H18",
"C18O6H23F... |
CCMSLIB00000005310 | C25H31NO6 | CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | FBHSPRKOSMHSIF-UHFFFAOYSA-N | 442.223022 | [M+H]+ | 35 | {
"formula": [
"C6NO3H7",
"C6NO2H5",
"C10OH10",
"C20NO2H25",
"C8OH8",
"C23NO5H29",
"C9OH10",
"C16OH16",
"C12OH10",
"C11OH10",
"C19OH20",
"C7NO2H7",
"C12OH12",
"C9H10",
"C21NO3H25",
"C17OH18",
"C5NO2H7",
"C25NO6H31",
"C8NO4H9",
"C11OH12",
... |
CCMSLIB00000005351 | C23H30O6 | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C | ITRJWOMZKQRYTA-UHFFFAOYSA-N | 403.212219 | [M+H]+ | 35 | {
"formula": [
"C23O6H30",
"C11OH14",
"C21O4H26",
"C21O3H24",
"C21O5H28",
"C19O2H22",
"C4O3H4",
"C21O2H22",
"C19O3H24",
"C8OH8",
"C19OH20",
"C23O5H28",
"C20O3H24",
"C19O2H24",
"C11H12",
"C20O2H24",
"C20OH22",
"C21O4H24",
"C17OH18",
"C17O2... |
CCMSLIB00000005355 | C23H30O6 | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C | ITRJWOMZKQRYTA-UHFFFAOYSA-N | 403.211515 | [M+H]+ | 35 | {
"formula": [
"C23O6H30",
"C23O6H29",
"C23O6H30",
"C21O4H26",
"C11OH14",
"C21O3H24",
"C21O5H28",
"C23O5H28",
"C4O3H4",
"C19O2H22",
"C21O2H22",
"C11OH14",
"C19OH22",
"C8OH8",
"C20O3H24",
"C20OH22",
"C17OH18",
"C19O3H24",
"C21O4H26",
"C19O... |
CCMSLIB00000005360 | C21H26N2O7 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | UIAGMCDKSXEBJQ-UHFFFAOYSA-N | 419.181278 | [M+H]+ | 35 | {
"formula": [
"C18N2O5H18",
"C15N2O5H12",
"C18N2O6H18",
"C15NO3H12",
"C15N2O4H10",
"C15N2O4H11",
"C12O6H13",
"C15NO3H10",
"C17N2O6H16",
"C14NOH11",
"C14NOH10",
"C14NO2H12",
"C19O6H16",
"C18N2O7H20",
"C13NH12",
"C21O7H22",
"C11NO5H13",
"C14NOH12"... |
CCMSLIB00000005468 | C15H14O3 | CC(C(=O)O)c1cccc(Oc2ccccc2)c1 | RDJGLLICXDHJDY-UHFFFAOYSA-N | 243.101 | [M+H]+ | 35 | {
"formula": [
"C14OH12",
"C8OH6",
"C14H10",
"C8H7",
"C8H6",
"C13OH9",
"C13H12",
"C12H9",
"C14H9",
"C13OH8",
"C11H8",
"C12OH8",
"C14OH10",
"C13H10",
"C10H8",
"C12H8",
"C14H8",
"C7OH4",
"C9OH7",
"C13H8",
"C9OH6",
"C10H7",
"C14H... |
CCMSLIB00000005526 | C24H40O4 | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | RUDATBOHQWOJDD-UHFFFAOYSA-N | 393.299936 | [M+H]+ | 35 | {
"formula": [
"C24O2H36",
"C24O2H36",
"C24O3H38",
"C24OH34",
"C24O3H38",
"C24OH34",
"C11O2H16",
"C12H16",
"C14O2H20",
"C11H16",
"C18O2H26",
"C15H22",
"C12O2H16",
"C10H14",
"C14H20",
"C11H14",
"C16H22",
"C15H20",
"C9H12",
"C13O2H18",
... |
CCMSLIB00000005601 | C28H37FO7 | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | CIWBQSYVNNPZIQ-UHFFFAOYSA-N | 505.26 | [M+H]+ | 35 | {
"formula": [
"C19OH18",
"C10OH10",
"C20OH22",
"C12OH10",
"C9H10",
"C13OH12",
"C22O2H22",
"C18OH16",
"C18O2H23F",
"C17OH16",
"C20OH19",
"C12OH12",
"C10OH12",
"C10O2H14",
"C9OH10",
"C11OH10",
"C16O2H18F",
"C8O2H13F",
"C17OH14",
"C20OH15",... |
CCMSLIB00000005606 | C9H15N5O | N=c1nc(N2CCCCC2)cc(N)n1O | ZIMGGGWCDYVHOY-UHFFFAOYSA-N | 210.134933 | [M+H]+ | 35 | {
"formula": [
"C7N5H9",
"C9N5H14",
"C4N4H5",
"C6N4H8",
"C9N5OH15",
"C8N2OH9",
"C8N2OH10",
"C4N5H6",
"C9N4H11",
"C5N4H7",
"C9N5H13",
"C8N4H13",
"C7N4H6",
"C9N4OH12",
"C7N4H8",
"C6N3H7",
"C8N4OH12",
"C6N2H10",
"C3N3OH5",
"C8N5H14",
"C7... |
CCMSLIB00000005607 | C9H15N5O | N=c1nc(N2CCCCC2)cc(N)n1O | ZIMGGGWCDYVHOY-UHFFFAOYSA-N | 210.135 | [M+H]+ | 35 | {
"formula": [
"C4N4H5",
"C7N5H9",
"C6N4H8",
"C6N3H7",
"C7N4H6",
"C6N5H7",
"C6N2H4",
"C5N3H5",
"C4N4H4",
"C6N3H5",
"C7N5H7",
"C8N5H11",
"C7N4H8",
"C5N4H7",
"C9N5H13",
"C4N5H6",
"C7N5H8",
"C6N5H9",
"C7N4H4",
"C7N4H10",
"C7N2H6",
"C... |
CCMSLIB00000005648 | C27H36N2O4 | CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | FAEKWTJYAYMJKF-UHFFFAOYSA-N | 453.274784 | [M+H]+ | 35 | {
"formula": [
"C27N2O4H36",
"C16NH23",
"C16NH23",
"C27N2O4H36",
"C11NH15",
"C12NH15",
"C16NH23",
"C11NH15",
"C11NH15",
"C16NO4H21",
"C10NH11",
"C16NO4H21",
"C12NH13",
"C7NH7",
"C8NH7",
"C10O3H10",
"C12NH15",
"C14NH19",
"C9NH9",
"C11NH13"... |
CCMSLIB00000005678 | C16H14O3 | CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | DKYWVDODHFEZIM-UHFFFAOYSA-N | 255.101571 | [M+H]+ | 35 | {
"formula": [
"C16O3H14",
"C15OH12",
"C7OH4",
"C7OH4",
"C15OH12",
"C8H6",
"C10O3H8",
"C16O3H14",
"C14OH9",
"C9OH6",
"C7OH4",
"C13H9",
"C9OH6",
"C14OH9",
"C10O3H8",
"C13H8",
"C15OH12",
"C8OH8",
"C9O2H8",
"C14OH8",
"C8H5",
"C12H8",... |
CCMSLIB00000005722 | C12H15N3O2S | CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | HXHWSAZORRCQMX-UHFFFAOYSA-N | 266.096 | [M+H]+ | 35 | {
"formula": [
"C8N3OSH4",
"C8N3OH4",
"C11N3OSH11",
"C12OH2",
"C12OH3",
"C6N2SH3",
"C7N3H4",
"C6N3H4",
"C6N2H3",
"C7N3OH4",
"C6NSH2",
"C9N3OSH5",
"C9N3OSH6",
"C6NSH3",
"C8N3OH3",
"C7NH4",
"C6NSH4",
"C11N3H4",
"C7N2SH5",
"C9OH5",
"C8N3... |
CCMSLIB00000005801 | C18H19ClN4 | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | ZUXABONWMNSFBN-UHFFFAOYSA-N | 327.135986 | [M+H]+ | 35 | {
"formula": [
"C13N2H7",
"C15N3H12Cl",
"C13N2H7Cl",
"C17N3H14Cl",
"C13N2H6Cl",
"C13N2H6",
"C15N2H9",
"C15N2H9Cl",
"C14N3H9Cl",
"C15N3H11",
"C12NH6Cl",
"C6NH2Cl",
"C15N3H12",
"C13N2H9Cl",
"C16N4H5",
"C15N4H4",
"C12NH5",
"C15N3H10Cl",
"C14N2H9... |
CCMSLIB00000005802 | C25H38O5 | CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | RYMZZMVNJRMUDD-UHFFFAOYSA-N | 419.279114 | [M+H]+ | 35 | {
"formula": [
"C15H18",
"C19O2H24",
"C17OH22",
"C19O3H26",
"C17H20",
"C19OH22",
"C13H16",
"C15H20",
"C19H20",
"C7O3H10",
"C25O5H38",
"C7O2H8",
"C18H22",
"C12H14",
"C7OH6",
"C17H18",
"C8H10",
"C13H14",
"C11H12",
"C12O3H16",
"C13H12",
... |
CCMSLIB00000005803 | C25H38O5 | CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | RYMZZMVNJRMUDD-UHFFFAOYSA-N | 419.28 | [M+H]+ | 35 | {
"formula": [
"C15H18",
"C13H16",
"C17H20",
"C17OH22",
"C19O2H24",
"C15H20",
"C19OH22",
"C18H22",
"C19H20",
"C12H14",
"C17H18",
"C13H14",
"C8H10",
"C11H12",
"C12H12",
"C13H12",
"C19O3H26",
"C11H10",
"C12O2H14",
"C7O2H8",
"C16H22",
... |
CCMSLIB00000005825 | C18H20FN3O4 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | GSDSWSVVBLHKDQ-UHFFFAOYSA-N | 362.1492 | [M+H]+ | 35 | {
"formula": [
"C14N2O2H13F",
"C11N2O2H9F",
"C11N2O2H7F",
"C10N2O2H5F",
"C9NO2H5F",
"C14N2H8",
"C16N2OH10",
"C18N3O3H18F",
"C11N3O3H9",
"C9N2O2H5F",
"C17N3O2H20F",
"C11N2O2H6",
"C14N2O2H12",
"C9NO2H4F",
"C14NO2H10F",
"C11NH3",
"C16N3O2H15F",
"C15... |
CCMSLIB00000005834 | C23H23ClFNO5 | COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C | JUZYLCPPVHEVSV-UHFFFAOYSA-N | 448.133 | [M+H]+ | 35 | {
"formula": [
"C18NO3H11ClF",
"C7H4ClF",
"C15NOH8ClF",
"C12NO3H7",
"C23NO4H21ClF",
"C17NO2H11ClF",
"C17NOH11ClF",
"C11NO2H5",
"C11O3H10ClF",
"C13O5H10ClF",
"C18NH7",
"C21OH7",
"C16NOH11ClF",
"C20O4H5F",
"C5NO4H12Cl",
"C7NO2H6F",
"C18NO4H13ClF",
... |
CCMSLIB00000005912 | C24H32O4 | CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C | RQZAXGRLVPAYTJ-UHFFFAOYSA-N | 385.239 | [M+H]+ | 35 | {
"formula": [
"C17H19",
"C16H16",
"C19OH22",
"C16H18",
"C20OH25",
"C14H14",
"C12OH14",
"C17H18",
"C15H16",
"C11H12",
"C10H12",
"C19H20",
"C15H14",
"C13OH14",
"C12H12",
"C13H12",
"C11OH12",
"C15H17",
"C13H14",
"C8H8",
"C12H14",
"C... |
CCMSLIB00000005925 | C29H53NO5 | CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O | AHLBNYSZXLDEJQ-UHFFFAOYSA-N | 496.40033 | [M+H]+ | 35 | {
"formula": [
"C22OH38",
"C7NO3H13",
"C22O2H40",
"C29NO5H53",
"C6NOH11",
"C7NO2H11",
"C11OH18",
"C6NO2H13",
"C22H36",
"C14H24",
"C15OH26",
"C22O3H42",
"C10H16",
"C13H18",
"C20NH36",
"C21OH40",
"C22NH42",
"C8H14",
"C17O5H7",
"C23OH46",
... |
CCMSLIB00000005959 | C8H11NO4S2 | O=C(O)CSCC(=O)NC1CCSC1=O | QGFORSXNKQLDNO-UHFFFAOYSA-N | 250.019379 | [M+H]+ | 35 | {
"formula": [
"C7NO2S2H9",
"C4NOSH7",
"C8NO3S2H9",
"C3O2SH4",
"C8NO4S2H11",
"C6NOS2H9",
"C7NO3S2H11",
"C5NOSH7",
"C6NOSH7",
"C7NO3SH9",
"C4NSH7",
"C4O3SH4",
"C7NO2SH7",
"C7NH",
"C6NS2H7",
"C4NO2SH5",
"C7O4SH6",
"C5NOSH5",
"C5OS2H6",
"C4N... |
CCMSLIB00000006006 | C10H16N6S | CN=C(NC#N)NCCSCc1nc[nH]c1C | AQIXAKUUQRKLND-UHFFFAOYSA-N | 253.123337 | [M+H]+ | 35 | {
"formula": [
"C5N4SH10",
"C10N6SH16",
"C4N2SH8",
"C9N4SH14",
"C7N3SH13",
"C3N2SH6",
"C7N3H",
"C9N5SH11",
"C7N2SH10",
"C4N3SH9",
"C7N2H5",
"C8N6H12",
"C6N4SH10",
"C6N6H2",
"C5N4H8",
"C8N4SH12",
"C5N2SH8",
"C5N3SH7",
"C7N4H10",
"C6N5H15"
... |
CCMSLIB00000006049 | C15H10O4 | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | ZQSIJRDFPHDXIC-UHFFFAOYSA-N | 255.065308 | [M+H]+ | 35 | {
"formula": [
"C15O4H10",
"C13O2H10",
"C7O3H4",
"C14O3H10",
"C13OH8",
"C15O3H8",
"C11OH8",
"C12H8",
"C8OH6",
"C8O3H4",
"C12OH10",
"C9O2H4",
"C10H8",
"C14O2H8",
"C12O2H7",
"C14O2H10",
"C8O2H4",
"C12H7",
"C9OH6",
"C13O2H8",
"C11H10",
... |
CCMSLIB00000006094 | C20H32N5O8P | CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C | WOZSCQDILHKSGG-UHFFFAOYSA-N | 502.207 | [M+H]+ | 35 | {
"formula": [
"C8N5PO3H10",
"C8N5OH9",
"C8N5PO4H12",
"C7N5PO2H8",
"C7N5H7",
"C12N4O2H5",
"C17N4O5H17",
"C8NPO8H16",
"C17N4O4H15",
"C5N5H5",
"C15O7H17",
"C10N4O2H3",
"C8N5H9",
"C7NO6H13",
"C5O4H10",
"C18N5PO6H28",
"C13N4O4H7",
"C17NOH4",
"C4N... |
CCMSLIB00000006190 | C21H24FN3O4 | COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | FABPRXSRWADJSP-UHFFFAOYSA-N | 402.182361 | [M+H]+ | 35 | {
"formula": [
"C21N3O4H24F",
"C21N3O4H24F",
"C21N3O3H22F",
"C20N3O2H24F",
"C13N2O3H8F",
"C21N3O3H22F",
"C21N3O3H22F",
"C19N3O2H19F",
"C7NH11",
"C18N3O4H22F",
"C14N2O2H13F",
"C21N3O3H21",
"C15NH7",
"C17N2O2H14F",
"C7NH11",
"C11N2O2H8F",
"C13N2O2H9F",... |
CCMSLIB00000006202 | C18H18ClNS | CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21 | WSPOMRSOLSGNFJ-UHFFFAOYSA-N | 316.092 | [M+H]+ | 35 | {
"formula": [
"C13SH7Cl",
"C15SH8",
"C16SH10",
"C14SH9",
"C16SH9",
"C16H10Cl",
"C16H10",
"C14SH9Cl",
"C16H9",
"C15SH7Cl",
"C15SH8Cl",
"C16SH11Cl",
"C13SH7",
"C10H7",
"C13H8",
"C14SH8",
"C13H7Cl",
"C10H6Cl",
"C13SH6",
"C9H6",
"C9H5Cl"... |
CCMSLIB00000006264 | C7H6ClN3O4S2 | NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O | JBMKAUGHUNFTOL-UHFFFAOYSA-N | 295.95636 | [M+H]+ | 35 | {
"formula": [
"C7N2O4S2H3Cl",
"C7N3O4S2H6Cl",
"C6N2O2SH5Cl",
"C7N2O2SH3Cl",
"C6N2O3SH5Cl",
"C7NO4S2H4",
"C6NO3SH2Cl",
"C6N2O4S2H5Cl",
"C7N3O3S2H4",
"C4N3O4H2",
"C6NO2SH2Cl",
"C6NO2H2Cl",
"C6NOH2Cl",
"C3O3H4Cl",
"C3O4SH2Cl",
"N2O4S2H3",
"C3SHCl",
... |
CCMSLIB00000006290 | C37H67NO13 | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O | ULGZDMOVFRHVEP-UHFFFAOYSA-N | 734.46814 | [M+H]+ | 35 | {
"formula": [
"C37NO13H67",
"C29NO10H53",
"C8NO2H15",
"C26O12H53",
"C37NO12H65",
"C7O2H10",
"C26O11H51",
"C26O10H49",
"C6NOH13",
"C16NO5H29",
"C37NO11H63",
"C8OH10",
"C5NO2H9",
"C6O2H10",
"C31O12H12",
"C20NO7H34",
"C26NO8H45",
"C6O2H8",
"C28... |
CCMSLIB00000006406 | C21H25N3O2S | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | URKOMYMAXPYINW-UHFFFAOYSA-N | 384.174024 | [M+H]+ | 35 | {
"formula": [
"C21N3O2SH25",
"C18N2H9",
"C13OSH17",
"C15N2SH12",
"C18N2H9",
"C15N2H12",
"C8N3O2SH8",
"C15OSH19",
"C18N2H9",
"C20N2H11",
"C13NSH7",
"C15N2SH12",
"C20N2H11",
"C8NO2H15",
"C15N2SH12",
"C17N2H14",
"C9SH18",
"C13OSH17",
"C17N2SH14... |
CCMSLIB00000006412 | C18H20N2 | CN1CCN2c3ccccc3Cc3ccccc3C2C1 | UEQUQVLFIPOEMF-UHFFFAOYSA-N | 265.169925 | [M+H]+ | 35 | {
"formula": [
"C18N2H20",
"C18N2H20",
"C15NH13",
"C18N2H18",
"C14NH10",
"C8NH7",
"C15NH13",
"C15NH13",
"C9H6",
"C16NH15",
"C8NH7",
"C9H8",
"C10NH9",
"C7NH7",
"C8NH9",
"C10NH11",
"C9NH7",
"C8H8",
"C17N2H17",
"C17NH15",
"C10N2H12",
... |
CCMSLIB00000006500 | C17H16ClNO | CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 | VSWBSWWIRNCQIJ-UHFFFAOYSA-N | 286.1008 | [M+H]+ | 35 | {
"formula": [
"C17NOH16Cl",
"C14OH9Cl",
"C13H9Cl",
"C13OH7Cl",
"C16OH11Cl",
"C13NH14Cl",
"C13H9",
"C16OH13Cl",
"C16OH10",
"C14OH9",
"C13H8",
"C16NOH13Cl",
"C10NH9",
"C7OH5Cl",
"C15H11Cl",
"C15H11",
"C10H8",
"C10NH10Cl",
"C16NOH13",
"C4NH... |
CCMSLIB00000006519 | C17H19ClN2S | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | ZPEIMTDSQAKGNT-UHFFFAOYSA-N | 319.104 | [M+H]+ | 35 | {
"formula": [
"C13NH8Cl",
"C13NSH8Cl",
"C13NSH8",
"C15NSH12",
"C13NH6Cl",
"C12NSH7Cl",
"C12NSH7",
"C15NH11",
"C14NSH9",
"C15NSH11",
"C13NSH7",
"C15NH10Cl",
"C12NH7Cl",
"C9H8",
"C12NH8",
"C7NH7",
"C9NH7",
"C13NH8",
"C12H7",
"C15NH9",
... |
CCMSLIB00000006521 | C22H23ClN2O2 | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | JCCNYMKQOSZNPW-UHFFFAOYSA-N | 383.152082 | [M+H]+ | 35 | {
"formula": [
"C22N2O2H23Cl",
"C20N2OH17Cl",
"C17NH13Cl",
"C19NH16Cl",
"C19NH16",
"C18NH16Cl",
"C18NH15Cl",
"C21N2H23Cl",
"C20N2O2H19Cl",
"C19NH14",
"C17NH12Cl",
"C18NH14Cl",
"C18NH13Cl",
"C20N2OH17",
"C19N2H19Cl",
"C19N2OH14Cl",
"C19NH14Cl",
"C... |
CCMSLIB00000007048 | C11H18N2O2 | CC(C)CC1NC(=O)C2CCCN2C1=O | SZJNCZMRZAUNQT-UHFFFAOYSA-N | 211.144028 | [M+H]+ | 35 | {
"formula": [
"C11N2O2H18",
"C4NH7",
"C5NH11",
"C10N2OH18",
"C6NOH11",
"C2OH4",
"C4O2H8",
"C6N2OH10",
"C9NH15",
"C5NOH7",
"C9N2H18",
"C6NH7",
"C9NH10",
"C3NOH5",
"C8N2OH10",
"C11OH18",
"C7NH8",
"C3OH6",
"C11N2O2H17",
"C10NOH15",
"C6N... |
CCMSLIB00000007053 | C31H45N3O4S | CC(C=CC(C)=CC1Cc2nc(cs2)C(C)CC(N)CC(=O)OC(C)CC(C)=CC=CC(=O)O1)=CCN(C)C | DSPNTLCJTJBXTD-UHFFFAOYSA-N | 556.320354 | [M+H]+ | 35 | {
"formula": [
"C12NH17",
"C20NO2SH23",
"C29N2O4SH38",
"C31N3O4SH45",
"C20N2O2SH26",
"C13NH15",
"C10H10",
"C8H10",
"C29NO4SH35",
"C9NO2SH11",
"C11H12",
"C18N2SH22",
"C16NSH17",
"C18NO2SH21",
"C14N2H20",
"C3NH7",
"C17O4SH23",
"C8O3H17",
"C8NO2... |
CCMSLIB00000007075 | C19H30NO2 | O=CCCCCCCCc1cccc[n+]1CCCCCC=O | SGNVZIXACLYNAJ-UHFFFAOYSA-N | 305.234931 | [M+H]+ | 35 | {
"formula": [
"C19NO2H29",
"C12NOH15",
"C13NOH17",
"C7NH7",
"C19NOH27",
"C12NOH17",
"C12NH17",
"C11NH15",
"C10NH13",
"C18NH27",
"C8NH9",
"C14NOH19",
"C13NO2H17",
"C9NH11",
"C19NO2H30",
"C10NH11",
"C8NH7",
"C8NH8",
"C9NH9",
"C19NH25",
... |
CCMSLIB00000007120 | C16H17N3O2 | O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12 | RYFZBPVMVYTEKZ-UHFFFAOYSA-N | 284.139353 | [M+H]+ | 35 | {
"formula": [
"C16N3O2H17",
"C4N3O2H7",
"C4N3O2H9",
"C4N3O2H8",
"C11NOH7",
"C16N3O2H16",
"C7N2O2H8",
"C3N3O2H7",
"C15NO2H16",
"C10N2H10",
"C6N2OH8",
"C7N2O2H10",
"C5N2OH10",
"C4N3O2H10",
"C15N2OH14",
"C15N3OH4",
"C6N3O2H7",
"C16N2O2H14",
"C8... |
CCMSLIB00000007121 | C16H17N3O2 | O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12 | RYFZBPVMVYTEKZ-UHFFFAOYSA-N | 284.139 | [M+H]+ | 35 | {
"formula": [
"C4N3O2H7",
"C16N3O2H17",
"C4N3O2H8",
"C11NOH7",
"C9NH9",
"C7N2O2H8",
"C10N2H10",
"C6N2OH8",
"C5N2OH10",
"C7N2O2H10",
"C8NH7",
"C15N3OH5",
"C4N3O2H10",
"C16N2OH6",
"C15NO2H16",
"C15N2OH14",
"C16N2O2H14",
"C12N2H12",
"C8H6",
... |
CCMSLIB00000007138 | C14H16N2O3 | O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12 | LSGOTAXPWMCUCK-UHFFFAOYSA-N | 261.123 | [M+H]+ | 35 | {
"formula": [
"C8NOH9",
"C7OH6",
"C7N2O2H10",
"C7N2O2H9",
"C13N2O2H16",
"C9O2H6",
"C12NOH13",
"C5N2OH8",
"C5N2O2H4",
"C9NOH7",
"C8OH6",
"C12O2H",
"C7N2O2H8",
"C6O3H9",
"C13O2H11",
"C11H12",
"C3NO3H3",
"C7O3H",
"C10N2O2H16",
"C13NOH14",
... |
CCMSLIB00000068218 | C16H21NO3 | CC(C)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1 | AOYVKXINNGYRMC-UHFFFAOYSA-N | 276.15942 | [M+H]+ | 35 | {
"formula": [
"C12NO2H15",
"C11H12",
"C15NOH21",
"C16NO3H21",
"C11NH15",
"C12NO2H16",
"C11H13",
"C11OH14",
"C8O3H18",
"C8H8",
"C9H8",
"C9H10",
"C4O3H9",
"C10H9",
"C16H15",
"C11H10",
"C12O3H21",
"C12NOH14",
"C5NO3H9",
"C9H6",
"C12NOH1... |
CCMSLIB00000070245 | C44H71N5O10S3 | CCCC(C)C(O)C(C)C1OC(=O)C(C(C)O)NC(=O)C(C(C)C)OC(=O)C(C)C(O)C(C(C)CC)NC(=O)C2(C)CSC(=N2)C2(C)CSC(=N2)c2csc(n2)CC(OC)C1C | AJORQYDPWJZVAU-UHFFFAOYSA-N | 926.445312 | [M+H]+ | 35 | {
"formula": [
"C44N5O10S3H71",
"C44N5O9S3H69",
"C43N5O8S3H65",
"C42N2O9S2H53",
"C44N5O9S3H70",
"C37NO6S3H56",
"C36N5O9S2H45",
"C27NO9SH38",
"C19N2O6H24",
"C43N5O8S3H66",
"C43N5O9S3H67",
"C31N3O6S3H56",
"C43N5O10S2H69",
"C21N2O2S2H32",
"C43N2O10S2H57",
"... |
CCMSLIB00000070246 | C42H72O16 | CCC1CC2CC(OC3OCC(OC)C(OC)C3OC)C(C)(C)C(CC(=O)OC(CC)CC3CC(OC4OCC(OC)C(OC)C4OC)C(C)(C)C(CC(=O)O1)O3)O2 | DLSUXMZHOIJLGM-UHFFFAOYSA-N | 833.489313 | [M+H]+ | 35 | {
"formula": [
"C7O3H10",
"C26O8H44",
"C8O4H14",
"C33O3H41",
"C26O7H42",
"C6O2H6",
"C34O12H58",
"C13O2H18",
"C13O4H22",
"C22O11H46",
"C5O2H6",
"C13O3H20",
"C6O2H10",
"C10H16",
"C13O4H23",
"C34O12H59",
"C41O6H52",
"O14H2",
"C26O6H40",
"C16... |
CCMSLIB00000070256 | C37H62N4O7S3 | CCCC(C)C(O)C(C)C(O)C(C)C(Cc1nc(C2=NC(C)(C3=NC(C)(C(=O)NC(C(C)CC)C(O)C(C)C(=O)OCC)CS3)CS2)cs1)OC | STGNMXQTWDOGSE-UHFFFAOYSA-N | 771.384399 | [M+H]+ | 35 | {
"formula": [
"C37N4O7S3H62",
"C11N4O7SH26",
"C20N2OS2H28",
"C33N3O7S3H56",
"C33N4O4S2H40",
"C9N2O2H3",
"C37N3O4S3H60",
"C35N4O5S2H54",
"C37N4O6S3H60",
"C37N4O5S3H58",
"C28NO6S3H40",
"C15N4O3S2H29",
"C18NO5S2H34",
"C34N4O5S2H44",
"C35N3O7SH50",
"C14N2S2... |
CCMSLIB00000070258 | C45H73N5O10S3 | CCCC(C)C(O)C(C)C1OC(=O)C(C(C)O)NC(=O)C(C(C)CC)OC(=O)C(C)C(O)C(C(C)CC)NC(=O)C2(C)CSC(=N2)C2(C)CSC(=N2)c2csc(n2)CC(OC)C1C | KNGPFNUOXXLKCN-UHFFFAOYSA-N | 940.459233 | [M+H]+ | 35 | {
"formula": [
"C45N5O10S3H73",
"C45N5O9S3H71",
"C44N5O8S3H67",
"C38N5O8S3H57",
"C45N5O9S3H72",
"C20N2O7H28",
"C34N5O9S3H51",
"C20N2OS2H28",
"C45N3O9S3H68",
"C35N4O5S3H54",
"C44N5O9S3H69",
"C44N5O10S2H71",
"C31NO4S2H38",
"C12N4O2S3H30",
"C40NO5S2H50",
"C... |
CCMSLIB00000070260 | C36H53N3O9 | CCCC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C)OC(=O)C1(C)C | QXWOTWUQMDHDCF-UHFFFAOYSA-N | 672.385193 | [M+H]+ | 35 | {
"formula": [
"C36N3O9H53",
"C14NO2H13",
"C11O3H16",
"C34H36",
"C34N3O4H40",
"C9N3O4H14",
"C34N3O4H41",
"C16NO7H26",
"C26N2OH36",
"C31N2O8H44",
"C29N2O2H37",
"C11N2O8H24",
"C8O5H17",
"C35N2O7H41",
"C9OH6",
"C5N3O2H8",
"C9O6H10",
"C18N3O4H23",
... |
CCMSLIB00000070265 | C25H45N3O6S | CCCCCC(=O)NC(C(=O)NC(CCS(C)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)C | KLYPRXGLYCCNGZ-UHFFFAOYSA-N | 516.310184 | [M+H]+ | 35 | {
"formula": [
"C17N3OSH24",
"C19N3OSH26",
"C25N3O6SH45",
"C17N3SH22",
"C17N2O4H23",
"C13N2O3H22",
"C24N3O5H41",
"C19N2O4H25",
"C11NO2H19",
"C13N2O2H20",
"C14NO6H23",
"C10NOH19",
"C9NOH15",
"C13N2OH18",
"C18O5H24",
"C25N2O3SH44",
"C18N3O4H24",
"C... |
CCMSLIB00000070270 | C43H63N7O8S | C=CC(C)(C)OCC1NC(=O)C(C(C)OC(C)(C)C=C)NC(=O)C2CSC(=N2)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C(C)CC)NC1=O | UTERRJKSLJLXTA-UHFFFAOYSA-N | 838.453159 | [M+H]+ | 35 | {
"formula": [
"C43N7O8SH63",
"C41N7O8H51",
"C41N5O6H43",
"C42N6O6SH54",
"C37N4O8H45",
"C43N7O3H40",
"C42N6O6SH55",
"C40O3SH42",
"C24N5O5SH29",
"C30N6O3H25",
"C21N4O3SH24",
"C36N7O4H36",
"C22NO4SH28",
"C39N3O2SH38",
"C30N3O3H23",
"C20O8SH30",
"C39N7O... |
CCMSLIB00000070278 | C27H40O5 | CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C2CC=C3C(=O)OC(O)C3C12C | VLFJWLVMFJQJEU-UHFFFAOYSA-N | 445.294851 | [M+H]+ | 35 | {
"formula": [
"C25O2H34",
"C25O2H35",
"C25O3H36",
"C25O3H37",
"C14H22",
"C11H16",
"C21O5H36",
"C13O2H14",
"C16O2H18",
"C10H16",
"C10O2H8",
"C11O2H10",
"C18O3H24",
"C12H18",
"C25O3H38",
"C15O2H16",
"C11H10",
"C24O2H34",
"C9H14",
"C12H20",... |
CCMSLIB00000070283 | C27H38O4 | CC1=CC(=O)C(=O)C2=C1OC1(C2)C(C)CCC2C3(C)CCC(O)C(C)(C)C3CCC21C | LLWMPGSQZXZZAE-UHFFFAOYSA-N | 427.285736 | [M+H]+ | 35 | {
"formula": [
"C8O3H8",
"C27O3H36",
"C27O4H38",
"C19OH30",
"C19H28",
"C27O3H37",
"C11O3H12",
"C10O3H10",
"C19OH28",
"C15H22",
"C19H29",
"C9H14",
"C8H10",
"C12O3H12",
"C14H18",
"C12H18",
"C9H10",
"C11H16",
"C13O3H14",
"C13H18",
"C11H1... |
CCMSLIB00000070285 | C30H56O6 | CCCCCCCCCC1(CO)CCCC(=O)OC(CO)(CCCCCCCCC)CCCC(=O)O1 | UFZKIWXDBQIEHC-UHFFFAOYSA-N | 513.414966 | [M+H]+ | 35 | {
"formula": [
"C17O2H30",
"C17O3H32",
"C17OH28",
"C17H26",
"C16OH30",
"C17O2H31",
"C16H28",
"C17OH29",
"C8H12",
"C17O3H33",
"C9H14",
"C11O2H20",
"C11H14",
"C9H16",
"C7H10",
"C9OH12",
"C12OH18",
"C17H27",
"C11O2H18",
"C12H18",
"C12H20... |
CCMSLIB00000071742 | C34H68NO8P | CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN | VQQFJLCUEFKGHJ-UHFFFAOYSA-N | 650.475531 | [M+H]+ | 35 | {
"formula": [
"C27O8H56",
"C34PO8H64",
"C30NPO4H53",
"C32NPO7H47",
"C33PO8H35",
"C31NPO8H44",
"C34NO7H37",
"C22NPOH39",
"C33PO7H65",
"C33NPO8H47",
"C29NPO7H29",
"C33NPO8H45",
"C29PO8H24",
"C27OH52",
"C24PH19",
"C32H24",
"C34NPO7H56",
"C34PO3H63"... |
CCMSLIB00000071745 | C37H74NO8P | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC | SLKDGVPOSSLUAI-UHFFFAOYSA-N | 692.522481 | [M+H]+ | 35 | {
"formula": [
"C35NPOH69",
"C35NPOH70",
"C35NPOH71",
"C36NPO5H15",
"C37PO7H41",
"C32NO6H8",
"C34NPO5H71",
"C10PO4",
"C36NPO7H7",
"C31NPO8H58",
"C36PO6H57",
"C34PO8H39",
"C37PO7H27",
"C11NPO2H20",
"C17NO5H16",
"C26NH17",
"C36PO8H63",
"C34NPH53",
... |
CCMSLIB00000072154 | C41H78NO8P | CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN | VOHAPZCYHVKGHA-UHFFFAOYSA-N | 744.553782 | [M+H]+ | 35 | {
"formula": [
"C41NO2H64",
"C41PO8H49",
"C36NPO6H59",
"C30PH45",
"C40OH53",
"C33NOH10",
"C40NO7H14",
"C38NPO8H50",
"C39NPO8H40",
"C38NO8H47",
"C36NO8H68",
"C39NO7H35",
"C35NPO5H37",
"C39NPO5H37",
"C36O7H57",
"C29NOH42",
"C35PO8H29",
"C41PO7H49",... |
CCMSLIB00000072235 | C34H34N4O4 | C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C | ZCFFYALKHPIRKJ-UHFFFAOYSA-N | 563.265625 | [M+H]+ | 35 | {
"formula": [
"C32N4O2H31",
"C34N4O3H32",
"C32N4O2H30",
"C31N4O2H29",
"C29N4H26",
"C34N4O4H34",
"C30N4H28",
"C33N2O3H31",
"C32N4O2H32",
"C31N4O2H28",
"C31N4O2H30",
"C33N4O4H31",
"C16N4H33",
"C32N4OH28",
"C34N4O3H33",
"C33N2O3H30",
"C34N3O4H30",
... |
CCMSLIB00000072309 | C20H27NO | CCCCCCCCCC=Cc1cc(=O)c2ccccc2[nH]1 | QXNYALKSDQNMBV-UHFFFAOYSA-N | 298.216541 | [M+H]+ | 35 | {
"formula": [
"C13O",
"C18OH23",
"C14O",
"C12O",
"C18H11",
"C13NOH11",
"C17NOH22",
"C19NOH22",
"C20OH23",
"C18NOH23",
"C16NH22",
"C18NH10",
"C20NO",
"C19H11",
"C13H11"
],
"formula_mass_no_adduct": [
173.00219107200002,
256.182166808,
185.002... |
CCMSLIB00000074975 | C23H29NO6 | CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C1C(=O)NC2(O)CCOC12)C(=O)OC | UOPODNWYGYPLAE-UHFFFAOYSA-N | 416.206764 | [M+H]+ | 35 | {
"formula": [
"C22NO5H25",
"C23NO5H27",
"C22NO4H23",
"C22NO3H21",
"C23NO4H25",
"C21NO3H21",
"C21NO3H23",
"C21NO2H19",
"C16O2H16",
"C22NO4H25",
"C21O2H20",
"C21NO4H25",
"C21NO2H21",
"C22O4H20",
"C17O3H20",
"C21O3H18",
"C23O6H26",
"C23O5H24",
... |
CCMSLIB00000075009 | C38H50N8O12S | CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)NC=C1CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1 | DXBJHRPKFQGVGZ-UHFFFAOYSA-N | 843.334166 | [M+H]+ | 35 | {
"formula": [
"C35N8O7SH34",
"C38N4O10SH24",
"C37N3O9H31",
"C38N8O12SH32",
"C33N3O4H27",
"C19N6O11SH27",
"C30N4O9SH23",
"C30N4O11H43",
"C21N4O10H35",
"C38N3O5SH33",
"C35N2O11SH36",
"C16N4O5H10",
"C15N5O4SH26",
"C16N6O11SH37",
"C17O10SH25",
"C18N8O9H32",... |
CCMSLIB00000075360 | C18H34O2 | CCCCCCCCCCCCCCCC=CC(=O)O | LKOVPWSSZFDYPG-UHFFFAOYSA-N | 283.263157 | [M+H]+ | 35 | {
"formula": [
"C18H30",
"C18OH32",
"C13H20",
"C11H16",
"C9OH14",
"C9H12",
"C10H14",
"C12H18",
"C11OH18",
"C8H12",
"C10OH16",
"C8OH12",
"C13OH22",
"C14H22",
"C12OH20",
"C14OH24",
"C7H10",
"C8H14",
"C9H14",
"C10H16",
"C7OH10",
"C18... |
CCMSLIB00000075361 | C16H30O2 | CCCCCCC=CCCCCCCCC(=O)O | SECPZKHBENQXJG-UHFFFAOYSA-N | 255.231857 | [M+H]+ | 35 | {
"formula": [
"C16H26",
"C11H16",
"C16OH28",
"C9H14",
"C13H20",
"C10OH16",
"C9H12",
"C10H14",
"C7H12",
"C8OH12",
"C12OH20",
"C6OH8",
"C9O2H16",
"C16H27",
"C11OH18",
"C12H18",
"C9OH14",
"C7OH10",
"C11O2H20",
"C8H12",
"C13OH22",
"C... |
CCMSLIB00000075362 | C17H32O2 | CCCCCCC1CC1CCCCCCCC(=O)O | MUZYOAHCGSIXJH-UHFFFAOYSA-N | 269.247507 | [M+H]+ | 35 | {
"formula": [
"C17H28",
"C17OH30",
"C12H18",
"C9OH14",
"C10H14",
"C10OH16",
"C11H16",
"C13H20",
"C9H12",
"C11OH18",
"C13OH22",
"C8OH12",
"C7H10",
"C11H18",
"C8H10",
"C7OH10",
"C6OH8",
"C12O2H22",
"C14H22",
"C12OH20",
"C10O2H18",
... |
CCMSLIB00000076749 | C24H40O5 | CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | BHQCQFFYRZLCQQ-UHFFFAOYSA-N | 409.294851 | [M+H]+ | 35 | {
"formula": [
"C24O2H34",
"C24O3H36",
"C24O2H35",
"C19H25",
"C13H16",
"C11H14",
"C18O2H24",
"C24OH32",
"C15H18",
"C24O4H38",
"C14H16",
"C10H10",
"C20O3H8",
"C17OH20",
"C8O2H18",
"C9H8",
"C9H12",
"C14H14",
"C13H20",
"C10H12",
"C7O2H10... |
CCMSLIB00000076959 | C17H20N2S | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | PWWVAXIEGOYWEE-UHFFFAOYSA-N | 285.141996 | [M+H]+ | 35 | {
"formula": [
"C12NSH7",
"C17N2SH20",
"C15NSH13",
"C15NH4",
"C14NSH10",
"C14N2H3",
"C9NSH7",
"C17N2H9",
"C15NH12",
"C14NSH9",
"C8H8",
"C15NH11",
"C5NH11",
"C17NH7",
"C11NH7",
"C12NSH6",
"C12NH7",
"C9NH8",
"C7NSH5",
"C6SH4",
"C15NSH12... |
CCMSLIB00000076971 | C43H58N4O12 | COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | JQXXHWHPUNPDRT-UHFFFAOYSA-N | 823.413025 | [M+H]+ | 35 | {
"formula": [
"C42N4O11H54",
"C42N4O11H55",
"C43N4O12H58",
"C43N2O12H56",
"C9O2H10",
"C11OH14",
"C19O9H26",
"C11O2H14",
"C12O2H14",
"C11OH12",
"C8OH10",
"C43N2O12H57",
"C12OH14",
"C12OH12",
"C18N3OH22",
"C11H14",
"C12O3H16",
"C9O2H12",
"C20O... |
CCMSLIB00000076973 | C8H8F3N3O4S2 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | DMDGGSIALPNSEE-UHFFFAOYSA-N | 331.99707 | [M+H]+ | 35 | {
"formula": [
"C8N2O4S2H5F3",
"C8N2H5F3",
"C8N2O3SH5F3",
"C7N3O4S2H4F3",
"C8NO2H5F2",
"C8N2O2SH5F3",
"C2N3OS2H8F",
"C8N3O4S2H8F3",
"C7O2H4F2",
"C5N3O4S2H8",
"C8N2O4SH5F3",
"C4NO4H7F3",
"C8NSH7F2",
"C8N2O3SH6F3",
"C6N2O2SH8",
"C6N3O3SH7F2",
"C3N2O3SH... |
CCMSLIB00000076980 | C9H5Cl2NO | Oc1c(Cl)cc(Cl)c2cccnc12 | WDFKMLRRRCGAKS-UHFFFAOYSA-N | 213.983368 | [M+H]+ | 35 | {
"formula": [
"C9NOH5Cl2",
"C9NOH5Cl",
"C8NH4Cl",
"C8NH5Cl",
"C8NOH3Cl",
"C7H3Cl",
"C8NOH4Cl",
"C9NOH5",
"C9NOH4Cl",
"C8NH4",
"C9NOH4Cl2",
"C9NH3Cl",
"C7NH3Cl",
"C8NH3",
"C6NH4Cl",
"C9OH3Cl",
"C9OH3Cl2",
"C6NH3",
"C8NOH3",
"C9NH2Cl",
... |
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