PubChemLite - Diltiazem (C22H26N2O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

InChIKey

HSUGRBWQSSZJOP-RTWAWAEBSA-N

Compound name

[(2S,3S)-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]+	415.16860	197.6
[M+Na]+	437.15054	201.6
[M-H]-	413.15404	205.5
[M+NH4]+	432.19514	207.9
[M+K]+	453.12448	204.1
[M+H-H2O]+	397.15858	189.2
[M+HCOO]-	459.15952	210.9
[M+CH3COO]-	473.17517	230.2
[M+Na-2H]-	435.13599	195.8
[M]+	414.16077	200.7
[M]-	414.16187	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16860

197.6

[M+Na]+

437.15054

201.6

[M-H]-

413.15404

205.5

[M+NH4]+

432.19514

207.9

[M+K]+

453.12448

204.1

[M+H-H2O]+

397.15858

189.2

[M+HCOO]-

459.15952

210.9

[M+CH3COO]-

473.17517

230.2

[M+Na-2H]-

435.13599

195.8

[M]+

414.16077

200.7

[M]-

414.16187

200.7

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

Diltiazem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe