Analyte Name

N-(Desisobutyl) N-[(4-Carboxymethyl)phenyl] Itraconazole

Molecular Formula

C39H36Cl2N8O6

Molecular Weight

783.66

Accurate Mass

782.21

SMILES

O=C1N(C2=CC=C(CC(O)=O)C=C2)N=CN1C3=CC=C(N4CCN(C5=CC=C(OC[C@@H]6O[C@@](CN7N=CN=C7)(C8=CC=C(Cl)C=C8Cl)OC6)C=C5)CC4)C=C3

InChI

InChI=1S/C39H36Cl2N8O6/c40-28-3-14-35(36(41)20-28)39(23-47-25-42-24-43-47)54-22-34(55-39)21-53-33-12-10-30(11-13-33)46-17-15-45(16-18-46)29-6-8-31(9-7-29)48-26-44-49(38(48)52)32-4-1-27(2-5-32)19-37(50)51/h1-14,20,24-26,34H,15-19,21-23H2,(H,50,51)/t34-,39-/m0/s1

IUPAC

2-(4-(4-(4-(4-(4-(((2R,4S)-2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phenyl)acetic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat