Dataset

Canrenone; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF416403 contains the MS2 mass spectrum of Canrenone with the InChIkey UJVLDDZCTMKXJK-WNHSNXHDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
SMILES C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1
InChI Key UJVLDDZCTMKXJK-WNHSNXHDSA-N
Molecular Formula C22H28O3
Exact Mass 340.204 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-UFZ-UF416403
Version
Author
Maintainer
Language
MetadataPublished 2017-01-05
Related Molecule
  • (8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1463345 ChEMBL
    CANREN CCDC
    J7.205B Nikkaji
    DTXSID3045930 EPA CompTox Dashboard
    135445 ChEBI
    478 DrugCentral
    CANRENONE clinicaltrials
    SC-9376 clinicaltrials
    HY-B1438 MedChemExpress
    CANRENONE rxnorm
    SCHEMBL19560 SureChEMBL
    MCULE-8218872905 Mcule
    CB0147626 ChemicalBook
    59425 Brenda
    HMDB0003033 Human Metabolome Database
    ZINC000003881648 ZINC
    DB12221 DrugBank
    14875687 PubChem: Thomson Pharma
    PD013317 ProbesDrugs
    14851493 PubChem: Thomson Pharma
    13789 PubChem
    976-71-6 ACToR
    78O20X9J0U FDA SRS
    29702946 eMolecules
    31587536 eMolecules
    2736332 eMolecules
    The data in this table is sourced from UniChem at EBI.