Dataset

Repaglinide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU218951 contains the MS2 mass spectrum of Repaglinide with the InChIkey FAEKWTJYAYMJKF-QHCPKHFHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
SMILES CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3
InChI Key FAEKWTJYAYMJKF-QHCPKHFHSA-N
Molecular Formula C27H36N2O4
Exact Mass 452.268 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-AU218951
Version
Author
Maintainer
Language
MetadataPublished 2016-02-25
Related Molecule
  • 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00912 drugbank
    CHEBI:8805 chebi
    BJX rcsb_pdb
    CHEMBL1272 chembl
    16137 surechembl
    29373506 surechembl
    29392295 surechembl
    65981 pubchem
    668Z8C33LU fdasrs
    PD000219 probes_and_drugs
    JOHKUM CCDC
    145071 brenda
    145985 brenda
    HMDB0015048 hmdb
    Molport-003-850-140 molport
    2366 drugcentral
    50153520 bindingdb
    The data in this table is sourced from UniChem at EBI.