Analyte Name

Ivacaftor Carboxylic Acid N-Glucuronide

Molecular Formula

C30 H34 N2 O11

Molecular Weight

598.598

Accurate Mass

598.216

SMILES

CC(C)(C)c1cc(c(O)cc1NC(=O)C2=CN([C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccccc4C2=O)C(C)(C)C(=O)O

InChI

InChI=1S/C30H34N2O11/c1-29(2,3)15-10-16(30(4,5)28(41)42)19(33)11-17(15)31-25(38)14-12-32(18-9-7-6-8-13(18)20(14)34)26-23(37)21(35)22(36)24(43-26)27(39)40/h6-12,21-24,26,33,35-37H,1-5H3,(H,31,38)(H,39,40)(H,41,42)/t21-,22-,23+,24-,26-/m0/s1

IUPAC

(2S,3S,4S,5R,6S)-6-[3-[[2-tert-butyl-4-(2-carboxypropan-2-yl)-5-hydroxyphenyl]carbamoyl]-4-oxoquinolin-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat