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

No literature data available for this compound.

Patent stripe

patents stripe