Dataset

(3E,7E,11E)-CEMBRA-3,7,11,15-TETRAENE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP010632 contains the MS mass spectrum of (3E,7E,11E)-CEMBRA-3,7,11,15-TETRAENE with the InChIkey VWSPQDDPRITBAM-KPGNMOGWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1
SMILES CC(C1)=C([H])CCC(C)=C([H])CC([H])(CCC(C)=C([H])C1)C(C)=C
InChI Key VWSPQDDPRITBAM-KPGNMOGWSA-N
Molecular Formula C20H32
Exact Mass 272.250 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-Fac_Eng_Univ_Tokyo-JP010632
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MetadataPublished 2016-01-19
Related Molecule
  • (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:82800 chebi
    LMPR0104190001 lipidmaps
    CHEMBL518765 chembl
    2041140 surechembl
    5281384 pubchem
    2WGK4P4230 fdasrs
    196588 brenda
    84620 brenda
    The data in this table is sourced from UniChem at EBI.