CID 52919

Haloperidol decanoate

Structural Information

Molecular Formula
C31H41ClFNO3
SMILES
CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
InChIKey
GUTXTARXLVFHDK-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

207
References

3543
Patents

529.2759 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.28318 233.3
[M+Na]+ 552.26512 234.8
[M-H]- 528.26862 237.2
[M+NH4]+ 547.30972 239.4
[M+K]+ 568.23906 227.0
[M+H-H2O]+ 512.27316 221.0
[M+HCOO]- 574.27410 240.8
[M+CH3COO]- 588.28975 246.0
[M+Na-2H]- 550.25057 227.5
[M]+ 529.27535 235.9
[M]- 529.27645 235.9
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