PubChemLite - Ketoconazole (C26H28Cl2N4O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1

InChIKey

XMAYWYJOQHXEEK-ZEQKJWHPSA-N

Compound name

1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

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]+	531.15602	223.2
[M+Na]+	553.13796	228.7
[M-H]-	529.14146	233.4
[M+NH4]+	548.18256	226.3
[M+K]+	569.11190	224.5
[M+H-H2O]+	513.14600	210.0
[M+HCOO]-	575.14694	224.4
[M+CH3COO]-	589.16259	228.9
[M+Na-2H]-	551.12341	216.1
[M]+	530.14819	225.9
[M]-	530.14929	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.15602

223.2

[M+Na]+

553.13796

228.7

[M-H]-

529.14146

233.4

[M+NH4]+

548.18256

226.3

[M+K]+

569.11190

224.5

[M+H-H2O]+

513.14600

210.0

[M+HCOO]-

575.14694

224.4

[M+CH3COO]-

589.16259

228.9

[M+Na-2H]-

551.12341

216.1

[M]+

530.14819

225.9

[M]-

530.14929

225.9

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

Ketoconazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe