Dataset

Moxidectin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU114401 contains the MS2 mass spectrum of Moxidectin with the InChIkey YZBLFMPOMVTDJY-LSGXYNIPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
SMILES C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
InChI Key YZBLFMPOMVTDJY-LSGXYNIPSA-N
Molecular Formula C37H53NO8
Exact Mass 639.377 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU114401
Version
Author
Maintainer
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MetadataPublished 2015-09-23
Related Molecule
  • (1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    CHEBI:183811 chebi
    CHEMBL2104415 chembl
    13112872 surechembl
    9832912 pubchem
    NGU5H31YO9 fdasrs
    PD012098 probes_and_drugs
    GETBOW CCDC
    DTXSID5037577 comptox
    NCT00300768 clinicaltrials
    NCT00736697 clinicaltrials
    NCT00751764 clinicaltrials
    NCT00790998 clinicaltrials
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    NCT01035619 clinicaltrials
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    NCT03501251 clinicaltrials
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    NCT06188715 clinicaltrials
    Molport-023-220-662 molport
    5286 drugcentral
    The data in this table is sourced from UniChem at EBI.