Analyte Name

N-Nitroso Vildagliptin-13C5

Molecular Formula

C1213C5H24N4O3

Molecular Weight

337.37

Accurate Mass

337.2

SMILES

O=C(N1[13C@H]([13C]#N)[13CH2][13CH2][13CH2]1)CN(N=O)[C@]23C[C@](C[C@H]4C3)(O)C[C@@H](C4)C2

InChI

InChI=1S/C17H24N4O3/c18-9-14-2-1-3-20(14)15(22)10-21(19-24)16-5-12-4-13(6-16)8-17(23,7-12)11-16/h12-14,23H,1-8,10-11H2/t12-,13+,14?,16+,17-/i1+1,2+1,3+1,9+1,14+1

IUPAC

N-(2-((S)-2-(cyano-13C)pyrrolidin-1-yl-2,3,4,5-13C4)-2-oxoethyl)-N-((1r,3R,5R,7S)-3-hydroxyadamantan-1-yl)nitrous amide

Unlabelled CAS Number

3034601-47-0

SIL Type

Carbon

Country of Origin

CANADA

Product Type

Stable Isotope Labelled; Contaminant

Product Format

Neat