CID 107891

N-demethyldiltiazem

Structural Information

Molecular Formula
C21H24N2O4S
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

compound 2d structure
3
Annotation Hits

30
References

20
Patents

400.1457 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.