PubChemLite - Azalanstat (C22H24ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)CSC4=CC=C(C=C4)N

InChI

InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2/t20-,22-/m0/s1

InChIKey

VYNIUBZKEWJOJP-UNMCSNQZSA-N

Compound name

4-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline

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]+	430.13506	200.6
[M+Na]+	452.11700	208.7
[M-H]-	428.12050	211.9
[M+NH4]+	447.16160	211.5
[M+K]+	468.09094	203.8
[M+H-H2O]+	412.12504	192.3
[M+HCOO]-	474.12598	211.2
[M+CH3COO]-	488.14163	210.1
[M+Na-2H]-	450.10245	198.3
[M]+	429.12723	205.6
[M]-	429.12833	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.13506

200.6

[M+Na]+

452.11700

208.7

[M-H]-

428.12050

211.9

[M+NH4]+

447.16160

211.5

[M+K]+

468.09094

203.8

[M+H-H2O]+

412.12504

192.3

[M+HCOO]-

474.12598

211.2

[M+CH3COO]-

488.14163

210.1

[M+Na-2H]-

450.10245

198.3

[M]+

429.12723

205.6

[M]-

429.12833

205.6

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

Azalanstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe