CID 71351

Ocaperidone

Structural Information

Molecular Formula
C24H25FN4O2
SMILES
CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
InChI
InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
InChIKey
ZZQNEJILGNNOEP-UHFFFAOYSA-N
Compound name
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

1119
Patents

420.19617 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20345 207.4
[M+Na]+ 443.18539 217.7
[M-H]- 419.18889 213.3
[M+NH4]+ 438.22999 214.4
[M+K]+ 459.15933 210.1
[M+H-H2O]+ 403.19343 193.6
[M+HCOO]- 465.19437 219.3
[M+CH3COO]- 479.21002 215.3
[M+Na-2H]- 441.17084 206.6
[M]+ 420.19562 208.5
[M]- 420.19672 208.5
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