Analyte Name

Lifitegrast-d4

Molecular Formula

C29 D4 H20 Cl2 N2 O7 S

Molecular Weight

619.506

Accurate Mass

618.093

SMILES

[2H]C1([2H])Cc2c(Cl)c(C(=O)N[C@@H](Cc3cccc(c3)S(=O)(=O)C)C(=O)O)c(Cl)cc2C([2H])([2H])N1C(=O)c4ccc5ccoc5c4

InChI

InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1/i9D2,15D2

IUPAC

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,1,3,3-tetradeuterio-4H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

Unlabelled CAS Number

1025967-78-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat