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
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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
    65981 PubChem
    14833410 PubChem: Thomson Pharma
    14808699 PubChem: Thomson Pharma
    Repaglinide Selleck
    PA451234 PharmGKB
    135062-02-1 ACToR
    SCHEMBL16137 SureChEMBL
    LSM-3863 LINCS
    668Z8C33LU FDA SRS
    AGEE-623ZW clinicaltrials
    PD000219 ProbesDrugs
    70020499 NMRShiftDB
    6718905 eMolecules
    ZINC000003798537 ZINC
    repaglinide DailyMed
    CB4140539 ChemicalBook
    HMDB0015048 Human Metabolome Database
    145985 Brenda
    145071 Brenda
    MCULE-3611790330 Mcule
    DB00912 DrugBank
    C07670 KEGG Ligand
    CHEMBL1272 ChEMBL
    SAM001246546 NIH Clinical Collection
    12014667 PubChem: Drugs of the Future
    BJX PDBe
    REPAGLINIDE DailyMed
    50153520 BindingDB
    PRANDIN rxnorm
    AG-EE-623-ZW clinicaltrials
    PRANDIN clinicaltrials
    AG-EE 623 ZW clinicaltrials
    AG-EE-623ZW clinicaltrials
    REPAGLINIDE clinicaltrials
    HY-15209 MedChemExpress
    8805 ChEBI
    DTXSID3023552 EPA CompTox Dashboard
    2366 DrugCentral
    6841 Guide to Pharmacology
    J555.407A Nikkaji
    JOHKUM CCDC
    REPAGLINIDE rxnorm
    The data in this table is sourced from UniChem at EBI.