Analyte Name

Abrocitinib M2

CAS Number

2744171-52-4

Molecular Formula

C28H42N10O6S2

Molecular Weight

678.83

Accurate Mass

678.27

SMILES

CN(C1=C2C=CNC2=NC=N1)[C@@H]3C[C@@H](C3)NS(=O)(C[C@@H](O)C)=O.CN(C4=C5C=CNC5=NC=N4)[C@H]6C[C@H](C6)NS(=O)(C[C@@H](O)C)=O

InChI

InChI=1S/2C14H21N5O3S/c2*1-9(20)7-23(21,22)18-10-5-11(6-10)19(2)14-12-3-4-15-13(12)16-8-17-14/h2*3-4,8-11,18,20H,5-7H2,1-2H3,(H,15,16,17)/t2*9-,10-,11+/m00/s1

IUPAC

(S)-2-hydroxy-N-((1s,3R)-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclobutyl)propane-1-sulfonamide

Country of Origin

CANADA

Product Format

Neat