Itraconazole

enlarge

Systematic / IUPAC Name: 2-Butan-2-yl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1,2,4-triazol-3-one

ID: Reference2217

Other Names: 2-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

Formula: C35H38Cl2N8O4

Class: Therapeutics/Prescription Drugs

Spectral Data

Itraconazole mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 1
No. of Spectra 45
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/6/2015 2:16:56 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
InChI Key VHVPQPYKVGDNFY-UHFFFAOYSA-N
Canonical SMILES CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
CAS 84625616
Splash
Other Names 2-sec-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

In Other Databases

Wikipedia Itraconazole
PubChem 3793
ChemSpider 3661
ChEMBL CHEMBL64391