Dataset

Canrenoic acid

This MassBank record with Accession MSBNK-Waters-WA001115 contains the MS mass spectrum of Canrenoic acid with the InChIkey PBKZPPIHUVSDNM-WNHSNXHDSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001115
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:44:41.851854
MetadataModified	2025-02-09T20:24:03.053860
MetadataPublished	2016-01-19

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.