CID 9852746

Paliperidone palmitate

Structural Information

Molecular Formula
C39H57FN4O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
InChI
InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
InChIKey
VOMKSBFLAZZBOW-UHFFFAOYSA-N
Compound name
[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1132
References

1105
Patents

664.4364 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.44368 275.0
[M+Na]+ 687.42562 275.2
[M-H]- 663.42912 276.9
[M+NH4]+ 682.47022 270.9
[M+K]+ 703.39956 267.0
[M+H-H2O]+ 647.43366 258.4
[M+HCOO]- 709.43460 278.0
[M+CH3COO]- 723.45025 275.3
[M+Na-2H]- 685.41107 264.2
[M]+ 664.43585 278.8
[M]- 664.43695 278.8
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.