Analyte Name

Ivacaftor N-Glucuronide Sodium

Molecular Formula

C30H35N2O9.Na

Molecular Weight

590.59

Accurate Mass

590.22

SMILES

CC(C)(C)c1cc(c(NC(=O)C2=CN([C@H]3OC([C@@H](O)[C@H](O)C3O)C(=O)O[Na])c4ccccc4C2=O)cc1O)C(C)(C)C

InChI

InChI=1S/C30H36N2O9.Na/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);/q;+1/p-1/t22-,23-,24?,25?,27-;/m0./s1

IUPAC

[(3S,4S,6S)-6-[3-[(2,4-ditert-butyl-5-hydroxy-phenyl)carbamoyl]-4-oxo-1-quinolyl]-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat