PubChemLite - Deacetyldiltiazem (C20H24N2O3S)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1

InChIKey

NZHUXMZTSSZXSB-MOPGFXCFSA-N

Compound name

(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

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]+	373.15804	187.7
[M+Na]+	395.13998	192.4
[M-H]-	371.14348	194.6
[M+NH4]+	390.18458	199.2
[M+K]+	411.11392	193.7
[M+H-H2O]+	355.14802	179.9
[M+HCOO]-	417.14896	200.8
[M+CH3COO]-	431.16461	221.0
[M+Na-2H]-	393.12543	187.1
[M]+	372.15021	188.4
[M]-	372.15131	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.15804

187.7

[M+Na]+

395.13998

192.4

[M-H]-

371.14348

194.6

[M+NH4]+

390.18458

199.2

[M+K]+

411.11392

193.7

[M+H-H2O]+

355.14802

179.9

[M+HCOO]-

417.14896

200.8

[M+CH3COO]-

431.16461

221.0

[M+Na-2H]-

393.12543

187.1

[M]+

372.15021

188.4

[M]-

372.15131

188.4

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

Deacetyldiltiazem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe