Dataset

3,4-Dihydrospheroidene; FAB-EBEB; MS2; m/z: 570.48; [M]*+

This MassBank record with Accession MSBNK-Kyoto_Univ-CA000131 contains the MS2 mass spectrum of 3,4-Dihydrospheroidene with the InChIkey IUUXWKRRZDDNQG-JLKFYMEISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
SMILES C(C)(=CC=CC(C)=CC=CC(=CC=CC=C(C=CC=C(CCC=C(C)CCC=C(C)C)C)C)C)CCCC(C)(C)OC
InChI Key IUUXWKRRZDDNQG-JLKFYMEISA-N
Molecular Formula C41H62O
Exact Mass 570.480 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Kyoto_Univ-CA000131
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26-undecaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60067069 NMRShiftDB
    163816 Brenda
    MTBLC45707 Metabolights
    ZINC000030730002 ZINC
    16061265 PubChem
    SCHEMBL2832404 SureChEMBL
    C15895 KEGG Ligand
    J812.272E Nikkaji
    45707 ChEBI
    LMPR01070149 LipidMaps
    The data in this table is sourced from UniChem at EBI.