PubChemLite - Butyl itraconazole (C35H38Cl2N8O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl

InChI

InChI=1S/C35H38Cl2N8O4/c1-2-3-14-45-34(46)44(25-40-45)29-7-5-27(6-8-29)41-15-17-42(18-16-41)28-9-11-30(12-10-28)47-20-31-21-48-35(49-31,22-43-24-38-23-39-43)32-13-4-26(36)19-33(32)37/h4-13,19,23-25,31H,2-3,14-18,20-22H2,1H3/t31-,35-/m1/s1

InChIKey

MSRHZFCRISNCIN-CYEXUTLASA-N

Compound name

2-butyl-4-[4-[4-[4-[[(2S,4R)-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

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]+	705.24658	250.9
[M+Na]+	727.22852	268.1
[M+NH4]+	722.27312	254.9
[M+K]+	743.20246	263.9
[M-H]-	703.23202	261.0
[M+Na-2H]-	725.21397	260.5
[M]+	704.23875	256.9
[M]-	704.23985	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.24658

250.9

[M+Na]+

727.22852

268.1

[M+NH4]+

722.27312

254.9

[M+K]+

743.20246

263.9

[M-H]-

703.23202

261.0

[M+Na-2H]-

725.21397

260.5

[M]+

704.23875

256.9

[M]-

704.23985

256.9

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

Butyl itraconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe