Dataset

Canrenoic acid; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA001119 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-WA001119
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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
    SCHEMBL636758 SureChEMBL
    ZINC000003938750 ZINC
    35867163 eMolecules
    4138-96-9 ACToR
    LSM-3029 LINCS
    canrenoate Atlas
    656615 PubChem
    15076866 PubChem: Thomson Pharma
    87UG89VA9K FDA SRS
    PD014514 ProbesDrugs
    CHEMBL1616951 ChEMBL
    50156 ChEBI
    DB09015 DrugBank
    DTXSID5022726 EPA CompTox Dashboard
    477 DrugCentral
    LMST02030154 LipidMaps
    J8.683E Nikkaji
    CANRENOIC ACID rxnorm
    POTASSIUM CANRENOATE clinicaltrials
    CANRENOATE rxnorm
    SOLDACTONE clinicaltrials
    SC-14266 clinicaltrials
    CANRENOATE clinicaltrials
    CANRENOATE POTASSIUM clinicaltrials
    CANRENOIC ACID clinicaltrials
    CANRENOATE POTASSIUM rxnorm
    The data in this table is sourced from UniChem at EBI.