Analyte Name

Ketoconazole Glucuronide

Molecular Formula

C32 H36 Cl2 N4 O10

Molecular Weight

707.555

Accurate Mass

706.181

SMILES

CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cc[n+](c4)C5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)[O-])(O3)c6ccc(Cl)cc6Cl)cc2

InChI

InChI=1S/C32H36Cl2N4O10/c1-19(39)36-10-12-37(13-11-36)21-3-5-22(6-4-21)45-15-23-16-46-32(48-23,24-7-2-20(33)14-25(24)34)17-35-8-9-38(18-35)30-28(42)26(40)27(41)29(47-30)31(43)44/h2-9,14,18,23,26-30,40-42H,10-13,15-17H2,1H3/t23-,26?,27-,28+,29-,30?,32-/m0/s1

IUPAC

(2S,3S,5R)-6-[3-[[(2R,4S)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat