CID 91638

Deacetyldiltiazem

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
InChIKey
NZHUXMZTSSZXSB-MOPGFXCFSA-N
Compound name
(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

64
References

166
Patents

372.15076 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15804 187.7
[M+Na]+ 395.13998 192.4
[M-H]- 371.14348 194.6
[M+NH4]+ 390.18458 199.2
[M+K]+ 411.11392 193.7
[M+H-H2O]+ 355.14802 179.9
[M+HCOO]- 417.14896 200.8
[M+CH3COO]- 431.16461 221.0
[M+Na-2H]- 393.12543 187.1
[M]+ 372.15021 188.4
[M]- 372.15131 188.4
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.