CID 25834477

O-desmethyldiltiazem

Structural Information

Molecular Formula
C21H24N2O4S
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)O
InChI
InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3/h4-11,19-20,25H,12-13H2,1-3H3/t19-,20+/m1/s1
InChIKey
ALISTFINEQANJP-UXHICEINSA-N
Compound name
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

400.1457 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.152976 193.6
[M+Na]+ 423.134918 197.6
[M-H]- 399.138424 200.3
[M+NH4]+ 418.179523 203.7
[M+K]+ 439.108858 199.6
[M+H-H2O]+ 383.142960 185.6
[M+HCOO]- 445.143901 205.8
[M+CH3COO]- 459.159551 225.4
[M+Na-2H]- 421.120366 191.9
[M]+ 400.14515142 194.6
[M]- 400.14624858 194.6
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