PubChemLite - Hydroxy itraconazole (C35H38Cl2N8O5)

Structural Information

Molecular Formula

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

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

InChIKey

ISJVOEOJQLKSJU-UHFFFAOYSA-N

Compound 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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	721.24148	245.1
[M+Na]+	743.22342	249.5
[M-H]-	719.22692	257.1
[M+NH4]+	738.26802	236.3
[M+K]+	759.19736	245.3
[M+H-H2O]+	703.23146	229.1
[M+HCOO]-	765.23240	240.5
[M+CH3COO]-	779.24805	247.1
[M+Na-2H]-	741.20887	232.7
[M]+	720.23365	249.6
[M]-	720.23475	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.24148

245.1

[M+Na]+

743.22342

249.5

[M-H]-

719.22692

257.1

[M+NH4]+

738.26802

236.3

[M+K]+

759.19736

245.3

[M+H-H2O]+

703.23146

229.1

[M+HCOO]-

765.23240

240.5

[M+CH3COO]-

779.24805

247.1

[M+Na-2H]-

741.20887

232.7

[M]+

720.23365

249.6

[M]-

720.23475

249.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hydroxy itraconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe