Dataset

Canrenone

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

Chemical Info

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
MetadataCreated 2024-01-11T21:52:09.310846
MetadataModified 2025-02-09T19:48:50.827409
MetadataPublished 2017-01-05
Related Molecule
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.