Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU226602 contains the MS2 mass spectrum of Vildagliptin with the InChIkey SYOKIDBDQMKNDQ-XWTIBIIYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
SMILES C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
InChI Key SYOKIDBDQMKNDQ-XWTIBIIYSA-N
Molecular Formula C17H25N3O2
Exact Mass 303.195 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-AU226602
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MetadataPublished 2016-02-21
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04876 drugbank
    CHEBI:135285 chebi
    CHEMBL142703 chembl
    16579 surechembl
    6918537 pubchem
    I6B4B2U96P fdasrs
    PD009355 probes_and_drugs
    151480 brenda
    25034 brenda
    39902 brenda
    58976 brenda
    64118 brenda
    75289 brenda
    HMDB0015596 hmdb
    Molport-006-167-819 molport
    3642 drugcentral
    11695 bindingdb
    The data in this table is sourced from UniChem at EBI.