Dataset

Sitagliptin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UA008401 contains the MS2 mass spectrum of Sitagliptin with the InChIkey MFFMDFFZMYYVKS-SECBINFHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
SMILES c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N
InChI Key MFFMDFFZMYYVKS-SECBINFHSA-N
Molecular Formula C16H15F6N5O
Exact Mass 407.118 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-UFZ-UA008401
Version
Author
Maintainer
Language
MetadataPublished 2017-08-17
Related Molecule
  • (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1422 ChEMBL
    715 PDBe
    40237 ChEBI
    DB01261 DrugBank
    SITAGLIPTIN PHOSPHATE rxnorm
    SITAGLIPTIN rxnorm
    JANUVIA rxnorm
    GLACTIV clinicaltrials
    MK0431 clinicaltrials
    JANUVIA clinicaltrials
    MK-0431 clinicaltrials
    LEZ-763 clinicaltrials
    LEZ763 clinicaltrials
    SITAGLIPTIN clinicaltrials
    SITAGLIPTIN MONOPHOSPHATE MONOHYDRATE clinicaltrials
    SITAGLIPTIN PHOSPHATE clinicaltrials
    SITAGLIPTIN PHOSPHATE MONOHYDRATE clinicaltrials
    ONO-5435 clinicaltrials
    HY-13749 MedChemExpress
    J2.231.708C Nikkaji
    DTXSID70197572 EPA CompTox Dashboard
    2448 DrugCentral
    ZINC000001489478 ZINC
    6286 Guide to Pharmacology
    ILUSIT CCDC
    11162 BindingDB
    SITAGLIPTIN DailyMed
    4369359 PubChem
    PD003506 ProbesDrugs
    QFP0P1DV7Z FDA SRS
    16466401 PubChem: Thomson Pharma
    486460-32-6 ACToR
    14904024 PubChem: Thomson Pharma
    LSM-5363 LINCS
    6755163 eMolecules
    PA164748978 PharmGKB
    39010 Brenda
    151478 Brenda
    27125 Brenda
    14136 Brenda
    HMDB0015390 Human Metabolome Database
    CB01449778 ChemicalBook
    sitagliptin DailyMed
    MCULE-2101761133 Mcule
    SCHEMBL17783 SureChEMBL
    The data in this table is sourced from UniChem at EBI.