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
9
Annotation Hits

7660
References

91404
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 197.6
[M+Na]+ 437.15054 201.6
[M-H]- 413.15404 205.5
[M+NH4]+ 432.19514 207.9
[M+K]+ 453.12448 204.1
[M+H-H2O]+ 397.15858 189.2
[M+HCOO]- 459.15952 210.9
[M+CH3COO]- 473.17517 230.2
[M+Na-2H]- 435.13599 195.8
[M]+ 414.16077 200.7
[M]- 414.16187 200.7
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.