PubChemLite - Isopropyl itraconazole (C34H36Cl2N8O4)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=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/C34H36Cl2N8O4/c1-24(2)44-33(45)43(23-39-44)28-6-4-26(5-7-28)40-13-15-41(16-14-40)27-8-10-29(11-9-27)46-18-30-19-47-34(48-30,20-42-22-37-21-38-42)31-12-3-25(35)17-32(31)36/h3-12,17,21-24,30H,13-16,18-20H2,1-2H3/t30-,34-/m1/s1

InChIKey

YPJNBOZLRNFTJN-KAODMTDESA-N

Compound name

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]-2-propan-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]+	691.23091	245.7
[M+Na]+	713.21285	251.6
[M-H]-	689.21635	258.2
[M+NH4]+	708.25745	238.6
[M+K]+	729.18679	246.4
[M+H-H2O]+	673.22089	228.4
[M+HCOO]-	735.22183	243.0
[M+CH3COO]-	749.23748	248.3
[M+Na-2H]-	711.19830	233.3
[M]+	690.22308	250.2
[M]-	690.22418	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.23091

245.7

[M+Na]+

713.21285

251.6

[M-H]-

689.21635

258.2

[M+NH4]+

708.25745

238.6

[M+K]+

729.18679

246.4

[M+H-H2O]+

673.22089

228.4

[M+HCOO]-

735.22183

243.0

[M+CH3COO]-

749.23748

248.3

[M+Na-2H]-

711.19830

233.3

[M]+

690.22308

250.2

[M]-

690.22418

250.2

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

Isopropyl itraconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe