Analyte Name

N-Desalkyl Itraconazole-d8

Molecular Formula

C31 D8 H22 Cl2 N8 O4

Molecular Weight

657.576

Accurate Mass

656.227

SMILES

[2H]C1([2H])N(c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2)C([2H])([2H])C([2H])([2H])N(c6ccc(cc6)N7C=NNC7=O)C1([2H])[2H]

InChI

InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)/t27-,31-/m1/s1/i11D2,12D2,13D2,14D2

IUPAC

4-[4-[2,2,3,3,5,5,6,6-octadeuterio-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]-1H-1,2,4-triazol-5-one

Unlabelled CAS Number

89848-41-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat