PubChemLite - O-desmethyldiltiazem (C21H24N2O4S)

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)O

InChI

InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1

InChIKey

ALISTFINEQANJP-UXHICEINSA-N

Compound name

[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-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]+	401.15298	193.6
[M+Na]+	423.13492	197.6
[M-H]-	399.13842	200.3
[M+NH4]+	418.17952	203.7
[M+K]+	439.10886	199.6
[M+H-H2O]+	383.14296	185.6
[M+HCOO]-	445.14390	205.8
[M+CH3COO]-	459.15955	225.4
[M+Na-2H]-	421.12037	191.9
[M]+	400.14515	194.6
[M]-	400.14625	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15298

193.6

[M+Na]+

423.13492

197.6

[M-H]-

399.13842

200.3

[M+NH4]+

418.17952

203.7

[M+K]+

439.10886

199.6

[M+H-H2O]+

383.14296

185.6

[M+HCOO]-

445.14390

205.8

[M+CH3COO]-

459.15955

225.4

[M+Na-2H]-

421.12037

191.9

[M]+

400.14515

194.6

[M]-

400.14625

194.6

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

O-desmethyldiltiazem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe