CID 73437845

Soticlestat

Structural Information

Molecular Formula
C23H23N3O2
SMILES
C1CN(CCC1(CC2=CC=CC=C2)O)C(=O)C3=C(N=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
InChIKey
XKUZMIUSBMCVPP-UHFFFAOYSA-N
Compound name
(4-benzyl-4-hydroxypiperidin-1-yl)-(2-pyridin-4-ylpyridin-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

102
Patents

373.17902 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18630 192.8
[M+Na]+ 396.16824 197.0
[M-H]- 372.17174 198.8
[M+NH4]+ 391.21284 200.2
[M+K]+ 412.14218 190.3
[M+H-H2O]+ 356.17628 179.4
[M+HCOO]- 418.17722 206.1
[M+CH3COO]- 432.19287 199.8
[M+Na-2H]- 394.15369 195.8
[M]+ 373.17847 187.1
[M]- 373.17957 187.1
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