PubChemLite - Paliperidone palmitate (C39H57FN4O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Paliperidone palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe