PubChemLite - Clentiazem (C22H25ClN2O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC(=C2)Cl)N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3/t20-,21+/m1/s1

InChIKey

GYKFWCDBQAFCLJ-RTWAWAEBSA-N

Compound name

[(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

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]+	449.12962	202.2
[M+Na]+	471.11156	208.3
[M-H]-	447.11506	210.3
[M+NH4]+	466.15616	212.5
[M+K]+	487.08550	209.8
[M+H-H2O]+	431.11960	194.2
[M+HCOO]-	493.12054	211.4
[M+CH3COO]-	507.13619	234.6
[M+Na-2H]-	469.09701	199.7
[M]+	448.12179	207.7
[M]-	448.12289	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12962

202.2

[M+Na]+

471.11156

208.3

[M-H]-

447.11506

210.3

[M+NH4]+

466.15616

212.5

[M+K]+

487.08550

209.8

[M+H-H2O]+

431.11960

194.2

[M+HCOO]-

493.12054

211.4

[M+CH3COO]-

507.13619

234.6

[M+Na-2H]-

469.09701

199.7

[M]+

448.12179

207.7

[M]-

448.12289

207.7

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

Clentiazem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe