Analyte Name

Hydroxy Itraconazole butyl-d8

CAS Number

1217516-26-1

Molecular Formula

C35 D8 H30 Cl2 N8 O5

Molecular Weight

729.68

Accurate Mass

728.2844

SMILES

[2H]C([2H])([2H])C([2H])(O)C([2H])(N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)C([2H])([2H])[2H]

InChI

InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m1/s1/i1D3,2D3,24D,25D

IUPAC

4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[1,2,3,3,3-pentadeuterio-2-hydroxy-1-(trideuteriomethyl)propyl]-1,2,4-triazol-3-one

Unlabelled CAS Number

112559-91-8

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite; Stable Isotope Labelled

Product Format

Neat

API Family

Itraconazole