Dataset

Cinobufagin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303593 contains the MS2 mass spectrum of Cinobufagin with the InChIkey SCULJPGYOQQXTK-OLRINKBESA-N.

Chemical Information

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/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
SMILES CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=COC(=O)C=C1
InChI Key SCULJPGYOQQXTK-OLRINKBESA-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-PR303593
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL250785 ChEMBL
    C16931 KEGG Ligand
    J12.037E Nikkaji
    232905 Brenda
    HY-N0421 MedChemExpress
    LMST01130032 LipidMaps
    80805 ChEBI
    470-37-1 ACToR
    PD011959 ProbesDrugs
    70016021 NMRShiftDB
    535775 eMolecules
    CB2206701 ChemicalBook
    ZINC000004215351 ZINC
    11969542 PubChem
    T9PSN4R8IR FDA SRS
    SCHEMBL642990 SureChEMBL
    The data in this table is sourced from UniChem at EBI.