CID 463841

Chembl2419966

Structural Information

Molecular Formula
C23H29N3O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCC(CC3)CC4=CC=CC=C4)O)C
InChI
InChI=1S/C23H29N3O2S/c1-16-12-17(2)24-22-21(16)23(28)26(29-22)15-20(27)14-25-10-8-19(9-11-25)13-18-6-4-3-5-7-18/h3-7,12,19-20,27H,8-11,13-15H2,1-2H3
InChIKey
MUQGIGXBLCOIGE-UHFFFAOYSA-N
Compound name
2-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

411.19806 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20534 199.7
[M+Na]+ 434.18728 207.2
[M-H]- 410.19078 205.1
[M+NH4]+ 429.23188 209.1
[M+K]+ 450.16122 199.7
[M+H-H2O]+ 394.19532 190.0
[M+HCOO]- 456.19626 209.4
[M+CH3COO]- 470.21191 207.6
[M+Na-2H]- 432.17273 196.3
[M]+ 411.19751 201.7
[M]- 411.19861 201.7
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

No patent data available for this compound.