Analyte Name

Keto Itraconazole-d8

Molecular Formula

C35 D8 H28 Cl2 N8 O5

Molecular Weight

727.666

Accurate Mass

726.269

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=NN(C(C)C(=O)C)C7=O)C1([2H])[2H]

InChI

InChI=1S/C35H36Cl2N8O5/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/h3-12,17,21-24,31H,13-16,18-20H2,1-2H3/t24?,31-,35-/m0/s1/i13D2,14D2,15D2,16D2

IUPAC

4-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-oxobutan-2-yl)-1,2,4-triazol-3-one

Unlabelled CAS Number

112560-33-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat