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]+ 418.250046 204.0
[M+Na]+ 440.231988 204.8
[M-H]- 416.235494 206.6
[M+NH4]+ 435.276593 211.7
[M+K]+ 456.205928 199.9
[M+H-H2O]+ 400.240030 192.0
[M+HCOO]- 462.240971 213.7
[M+CH3COO]- 476.256621 226.8
[M+Na-2H]- 438.217436 199.6
[M]+ 417.24222142 195.5
[M]- 417.24331858 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

literature stripe

Patent stripe

No patent data available for this compound.