CID 71315210

Deacetyl diltiazem n-oxide

Structural Information

Molecular Formula
C20H24N2O4S
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.1457 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15298 194.7
[M+Na]+ 411.13492 206.0
[M+NH4]+ 406.17952 201.2
[M+K]+ 427.10886 200.6
[M-H]- 387.13842 198.8
[M+Na-2H]- 409.12037 199.3
[M]+ 388.14515 198.0
[M]- 388.14625 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.