Dataset

O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP012127 contains the MS mass spectrum of O-((1S,2R,(4A)R,8S,(8A)R)-METHYL 1,2,3,5,6,7,8,(8A)-OCTAHYDRO-8-HYDROXY-2-METHYLNAPHTHALEN-4((4A)H)-ONE-1-CARBOXYLATE-8-YL) THIOCARBOXYIMIDAZOLE with the InChIkey GVLJXHPXDBXDJW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H22N2O4S/c1-10-8-12(20)11-4-3-5-13(15(11)14(10)16(21)22-2)23-17(24)19-7-6-18-9-19/h6-7,9-11,13-15H,3-5,8H2,1-2H3
SMILES COC(=O)C(C(C)1)C(C2OC(=S)n(c3)cnc3)C(CCC2)C(=O)C1
InChI Key GVLJXHPXDBXDJW-UHFFFAOYSA-N
Molecular Formula C17H22N2O4S
Exact Mass 350.130 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-JP012127
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    102064488 pubchem
    The data in this table is sourced from UniChem at EBI.