CID 101117241

Diltiazem sulfoxide

Structural Information

Molecular Formula
C22H26N2O5S
SMILES
CC(=O)O[C@@H]1[C@@H](S(=O)C2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H26N2O5S/c1-15(25)29-20-21(16-9-11-17(28-4)12-10-16)30(27)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+,30?/m1/s1
InChIKey
ZHSTYLQHFVBOIN-SBCWPUQDSA-N
Compound name
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1,4-dioxo-2,3-dihydro-1lambda4,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.15625 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16353 199.9
[M+Na]+ 453.14547 204.5
[M-H]- 429.14897 208.1
[M+NH4]+ 448.19007 209.5
[M+K]+ 469.11941 207.4
[M+H-H2O]+ 413.15351 191.5
[M+HCOO]- 475.15445 213.4
[M+CH3COO]- 489.17010 232.9
[M+Na-2H]- 451.13092 197.7
[M]+ 430.15570 204.0
[M]- 430.15680 204.0
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.