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
2
Annotation Hits

30
References

10
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 204.5
[M+NH4]+ 418.17952 200.3
[M+K]+ 439.10886 197.3
[M-H]- 399.13842 197.7
[M+Na-2H]- 421.12037 199.0
[M]+ 400.14515 197.3
[M]- 400.14625 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe