Analyte Name

Trelagliptin-13CD3 TFA salt

Molecular Formula

C17 13C H17 D3 F N5 O2 • C2 H F3 O2

Molecular Weight

475.42

Accurate Mass

475.18

SMILES

N[C@H]1CN(C2=CC(N([13C]([2H])([2H])[2H])C(N2CC3=CC(F)=CC=C3C#N)=O)=O)CCC1.FC(F)(C(O)=O)F

InChI

InChI=1S/C18H20FN5O2.C2HF3O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;3-2(4,5)1(6)7/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;(H,6,7)/t15-;/m1./s1/i1+1D3;

IUPAC

(R)-2-((6-(3-aminopiperidin-1-yl)-3-(methyl-13C-d3)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-4-fluorobenzonitrile 2,2,2-trifluoroacetate

SIL Type

Carbon, Deuterium

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat