Dataset

Cinobufagin

This MassBank record with Accession MSBNK-RIKEN-PR307461 contains the MS2 mass spectrum of Cinobufagin with the InChIkey SCULJPGYOQQXTK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3
SMILES CC(=O)OC1C2OC22C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C1=COC(=O)C=C1
InChI Key SCULJPGYOQQXTK-UHFFFAOYSA-N
Molecular Formula C26H34O6
Exact Mass 442.552 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307461
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:50.891951
MetadataModified 2024-01-11T20:42:51.053578
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
633349 PubChem
SCHEMBL14473446 SureChEMBL
PD056638 ProbesDrugs
70128452 NMRShiftDB
HMDB0250266 Human Metabolome Database
CINBUF CCDC
The data in this table is sourced from UniChem at EBI.