CID 169501814

Pipamperone metabolite m-ix

Structural Information

Molecular Formula
C23H32FN3O3
SMILES
CC(=O)OC1CCN(CC1)C2(CCN(CC2)CC/C=C/C3=CC=C(C=C3)F)C(=O)N
InChI
InChI=1S/C23H32FN3O3/c1-18(28)30-21-9-14-27(15-10-21)23(22(25)29)11-16-26(17-12-23)13-3-2-4-19-5-7-20(24)8-6-19/h2,4-8,21H,3,9-17H2,1H3,(H2,25,29)/b4-2+
InChIKey
BYYKJUGKRLPBRE-DUXPYHPUSA-N
Compound name
[1-[4-carbamoyl-1-[(E)-4-(4-fluorophenyl)but-3-enyl]piperidin-4-yl]piperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

417.24277 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.25005 204.0
[M+Na]+ 440.23199 204.8
[M-H]- 416.23549 206.6
[M+NH4]+ 435.27659 211.7
[M+K]+ 456.20593 199.9
[M+H-H2O]+ 400.24003 192.0
[M+HCOO]- 462.24097 213.7
[M+CH3COO]- 476.25662 226.8
[M+Na-2H]- 438.21744 199.6
[M]+ 417.24222 195.5
[M]- 417.24332 195.5
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.