CID 10021324

O-demethyldeacetyldiltiazem

Structural Information

Molecular Formula
C19H22N2O3S
SMILES
CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H22N2O3S/c1-20(2)11-12-21-15-5-3-4-6-16(15)25-18(17(23)19(21)24)13-7-9-14(22)10-8-13/h3-10,17-18,22-23H,11-12H2,1-2H3/t17-,18+/m1/s1
InChIKey
QYKYTLTVPBXRNC-MSOLQXFVSA-N
Compound name
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

16
Patents

358.1351 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14238 183.7
[M+Na]+ 381.12432 188.4
[M-H]- 357.12782 189.4
[M+NH4]+ 376.16892 195.0
[M+K]+ 397.09826 189.1
[M+H-H2O]+ 341.13236 176.3
[M+HCOO]- 403.13330 195.7
[M+CH3COO]- 417.14895 216.0
[M+Na-2H]- 379.10977 183.2
[M]+ 358.13455 182.3
[M]- 358.13565 182.3
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