Hydroxy itraconazole

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Systematic / IUPAC Name: 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}-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

ID: Reference2191

Other Names: 3H-1,2,4-Triazol-3-one, 4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-2-(2-hydroxy-1-methylpropyl)-

Formula: C35H38Cl2N8O5

Class: Therapeutics/Prescription Drugs

Spectral Data

Hydroxy 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 3/16/2016 11:58:48 AM
View Mass Spec Data > >

Identificators

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
InChI Key ISJVOEOJQLKSJU-UHFFFAOYSA-N
Canonical SMILES CC(C(C)O)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
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Other Names 3H-1,2,4-Triazol-3-one, 4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-2-(2-hydroxy-1-methylpropyl)-

In Other Databases

ChemIDPlus 148626668; 112559918
ChemSpider 97291
PubChem 108222