Dataset

DIMETHYL (3R*,5S*,6R*)-3-PHENYL-2,3,4,5,6,7-HEXAHYDROINDEN-1(H)-ONE-5,6-DICARBOXYLATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP010255 contains the MS mass spectrum of DIMETHYL (3R,5S,6R*)-3-PHENYL-2,3,4,5,6,7-HEXAHYDROINDEN-1(H)-ONE-5,6-DICARBOXYLATE with the InChIkey ILKGAHQRSGVBBZ-UHOFOFEASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H20O5/c1-23-18(21)15-8-13-12(11-6-4-3-5-7-11)10-17(20)14(13)9-16(15)19(22)24-2/h3-7,12,15-16H,8-10H2,1-2H3/t12-,15+,16-/m1/s1
SMILES COC(=O)C(C1)C(C(=O)OC)CC(C2c(c3)cccc3)=C1C(=O)C2
InChI Key ILKGAHQRSGVBBZ-UHOFOFEASA-N
Molecular Formula C19H20O5
Exact Mass 328.131 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-JP010255
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MetadataPublished 2016-01-19
Related Molecule
  • dimethyl (1R,5R,6S)-3-oxo-1-phenyl-1,2,4,5,6,7-hexahydroindene-5,6-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13761189 PubChem
    J413.893G Nikkaji
    The data in this table is sourced from UniChem at EBI.