Ivacaftor N-Glucuronide

Analyte Name

Ivacaftor N-Glucuronide

Molecular Formula

C30 H36 N2 O9

Molecular Weight

568.615

Accurate Mass

568.242

SMILES

CC(C)(C)c1cc(c(NC(=O)C2=CN([C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c4ccccc4C2=O)cc1O)C(C)(C)C

InChI

InChI=1S/C30H36N2O9/c1-29(2,3)16-11-17(30(4,5)6)20(33)12-18(16)31-26(38)15-13-32(19-10-8-7-9-14(19)21(15)34)27-24(37)22(35)23(36)25(41-27)28(39)40/h7-13,22-25,27,33,35-37H,1-6H3,(H,31,38)(H,39,40)/t22-,23-,24+,25-,27-/m0/s1

IUPAC

(2S,3S,4S,5R,6S)-6-[3-[(2,4-ditert-butyl-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