PubChemLite - N-demethyldiltiazem (C21H24N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

YOMLDISQSWWYOT-UXHICEINSA-N

Compound name

[(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-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	194.6
[M+Na]+	423.13492	198.9
[M-H]-	399.13842	201.2
[M+NH4]+	418.17952	204.7
[M+K]+	439.10886	200.1
[M+H-H2O]+	383.14296	186.4
[M+HCOO]-	445.14390	207.7
[M+CH3COO]-	459.15955	224.5
[M+Na-2H]-	421.12037	193.7
[M]+	400.14515	196.1
[M]-	400.14625	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15298

194.6

[M+Na]+

423.13492

198.9

[M-H]-

399.13842

201.2

[M+NH4]+

418.17952

204.7

[M+K]+

439.10886

200.1

[M+H-H2O]+

383.14296

186.4

[M+HCOO]-

445.14390

207.7

[M+CH3COO]-

459.15955

224.5

[M+Na-2H]-

421.12037

193.7

[M]+

400.14515

196.1

[M]-

400.14625

196.1

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

N-demethyldiltiazem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe