Dataset

Candoxatril; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

This MassBank record with Accession MSBNK-LCSB-LU115101 contains the MS2 mass spectrum of Candoxatril with the InChIkey ZTWZVMIYIIVABD-OEMFJLHTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1
SMILES COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1
InChI Key ZTWZVMIYIIVABD-OEMFJLHTSA-N
Molecular Formula C29H41NO7
Exact Mass 515.288 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-LCSB-LU115101
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Maintainer
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MetadataPublished 2020-08-19
Related Molecule
  • nfdi4chem-mol36756(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00616 drugbank
    CHEBI:3353 chebi
    CHEMBL35084 chembl
    121666 surechembl
    PD009887 probes_and_drugs
    101696 brenda
    ACP75508EE fdasrs
    HMDB0014754 hmdb
    Molport-028-600-048 molport
    The data in this table is sourced from UniChem at EBI.