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
4
Annotation Hits

63
References

93
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 187.9
[M+Na]+ 395.13998 198.4
[M+NH4]+ 390.18458 194.6
[M+K]+ 411.11392 191.0
[M-H]- 371.14348 191.7
[M+Na-2H]- 393.12543 193.0
[M]+ 372.15021 190.9
[M]- 372.15131 190.9
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