Dataset

Orlistat; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU236202 contains the MS2 mass spectrum of Orlistat with the InChIkey AHLBNYSZXLDEJQ-FWEHEUNISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI Key AHLBNYSZXLDEJQ-FWEHEUNISA-N
Molecular Formula C29H53NO5
Exact Mass 495.392 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU236202
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Maintainer
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MetadataPublished 2019-05-30
Related Molecule
  • [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01083 drugbank
    CHEBI:94686 chebi
    CHEMBL175247 chembl
    16408 surechembl
    3034010 pubchem
    95M8R751W8 fdasrs
    PD002937 probes_and_drugs
    17882 brenda
    HMDB0015215 hmdb
    Molport-005-938-035 molport
    1996 drugcentral
    24567 bindingdb
    The data in this table is sourced from UniChem at EBI.