Dataset

Canrenoic acid; LC-ESI-Q; MS; POS; 15 V, 30 V

This MassBank record with Accession MSBNK-Waters-WA001118 contains the MS mass spectrum of Canrenoic acid with the InChIkey PBKZPPIHUVSDNM-WNHSNXHDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1
SMILES OC(=O)CCC(O)(C4)C(C)(C3)C([H])(C4)C([H])(C=1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1
InChI Key PBKZPPIHUVSDNM-WNHSNXHDSA-N
Molecular Formula C22H30O4
Exact Mass 358.214 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001118
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB09015 drugbank
    CHEBI:50156 chebi
    LMST02030154 lipidmaps
    CHEMBL1616951 chembl
    636758 surechembl
    656615 pubchem
    87UG89VA9K fdasrs
    PD014514 probes_and_drugs
    131061 brenda
    477 drugcentral
    The data in this table is sourced from UniChem at EBI.