Deacetyl diltiazem n-oxide (C20H24N2O4S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC)[O-]

InChI

InChI=1S/C20H24N2O4S/c1-22(2,25)13-12-21-16-6-4-5-7-17(16)27-19(18(23)20(21)24)14-8-10-15(26-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1

InChIKey

IUGDJMNXZDLMHP-MOPGFXCFSA-N

Compound name

2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N,N-dimethylethanamine oxide

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]+	389.152976	192.3
[M+Na]+	411.134918	195.9
[M-H]-	387.138424	197.8
[M+NH4]+	406.179523	202.1
[M+K]+	427.108858	192.1
[M+H-H2O]+	371.142960	189.0
[M+HCOO]-	433.143901	203.8
[M+CH3COO]-	447.159551	212.8
[M+Na-2H]-	409.120366	195.5
[M]+	388.14515142	189.6
[M]-	388.14624858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.152976

192.3

[M+Na]+

411.134918

195.9

[M-H]-

387.138424

197.8

[M+NH4]+

406.179523

202.1

[M+K]+

427.108858

192.1

[M+H-H2O]+

371.142960

189.0

[M+HCOO]-

433.143901

203.8

[M+CH3COO]-

447.159551

212.8

[M+Na-2H]-

409.120366

195.5

[M]+

388.14515142

189.6

[M]-

388.14624858

189.6

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

Deacetyl diltiazem n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe