CID 39186

Diltiazem

Structural Information

Molecular Formula
C22H26N2O4S
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKey
HSUGRBWQSSZJOP-RTWAWAEBSA-N
Compound name
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

7650
References

85004
Patents

414.16132 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16860 197.8
[M+Na]+ 437.15054 207.6
[M+NH4]+ 432.19514 203.6
[M+K]+ 453.12448 200.8
[M-H]- 413.15404 201.2
[M+Na-2H]- 435.13599 202.3
[M]+ 414.16077 200.6
[M]- 414.16187 200.6
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