Analyte Name

Ivacaftor Acyl-Glucuronide

Molecular Formula

C30 H34 N2 O10

Molecular Weight

582.598

Accurate Mass

582.221

SMILES

CC(C)(C)c1cc(ccc1NC(=O)C2=CNc3ccccc3C2=O)C(C)(C)C(=O)O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)C(=O)O

InChI

InChI=1S/C30H34N2O10/c1-29(2,3)17-12-14(30(4,5)28(40)42-27-23(36)21(34)22(35)24(41-27)26(38)39)10-11-19(17)32-25(37)16-13-31-18-9-7-6-8-15(18)20(16)33/h6-13,21-24,27,34-36H,1-5H3,(H,31,33)(H,32,37)(H,38,39)/t21?,22-,23?,24-,27-/m0/s1

IUPAC

(2S,3S,6S)-6-[2-[3-tert-butyl-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat