Analyte Name

rac-Tofacitinib 13C3-15N Citrate

Molecular Formula

C19 13C3 H28 N5 15N O8

Molecular Weight

508.46

Accurate Mass

508.2

SMILES

O=[13C]([13C]([H])([H])[13C]#[15N])N(C1)CC[C@@H](C)[C@H]1N(C)C2=C3C(NC=C3)=NC=N2.OC(CC(O)=O)(C(O)=O)CC(O)=O

InChI

InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1/i3+1,6+1,14+1,17+1;

IUPAC

3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile-1,2,3-13C3-15N 2-hydroxypropane-1,2,3-tricarboxylate

SIL Type

Nitrogen, Carbon

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat