PubChemLite - Naltiazem hydrochloride (C26H28N2O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC3=CC=CC=C32)N(C1=O)CCN(C)C)C4=CC=C(C=C4)OC

InChI

InChI=1S/C26H28N2O4S/c1-17(29)32-23-24(19-9-12-20(31-4)13-10-19)33-25-21-8-6-5-7-18(21)11-14-22(25)28(26(23)30)16-15-27(2)3/h5-14,23-24H,15-16H2,1-4H3/t23-,24+/m1/s1

InChIKey

GWVJLVHNKMLXRM-RPWUZVMVSA-N

Compound name

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][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]+	465.18425	211.2
[M+Na]+	487.16619	222.3
[M+NH4]+	482.21079	217.5
[M+K]+	503.14013	214.2
[M-H]-	463.16969	215.6
[M+Na-2H]-	485.15164	215.8
[M]+	464.17642	214.6
[M]-	464.17752	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.18425

211.2

[M+Na]+

487.16619

222.3

[M+NH4]+

482.21079

217.5

[M+K]+

503.14013

214.2

[M-H]-

463.16969

215.6

[M+Na-2H]-

485.15164

215.8

[M]+

464.17642

214.6

[M]-

464.17752

214.6

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

Naltiazem hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe