CID 13196296

1-(2-benzoylpropyl)-4-(2-(4-fluorophenyl)-2-piperidinoethyl)piperazine dimaleate monohydrate

Structural Information

Molecular Formula
C27H36FN3O
SMILES
CC(CN1CCN(CC1)CC(C2=CC=C(C=C2)F)N3CCCCC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H36FN3O/c1-22(27(32)24-8-4-2-5-9-24)20-29-16-18-30(19-17-29)21-26(31-14-6-3-7-15-31)23-10-12-25(28)13-11-23/h2,4-5,8-13,22,26H,3,6-7,14-21H2,1H3
InChIKey
PVQIWHVMJZTSPZ-UHFFFAOYSA-N
Compound name
3-[4-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.28424 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.29152 210.6
[M+Na]+ 460.27346 208.6
[M-H]- 436.27696 214.0
[M+NH4]+ 455.31806 213.3
[M+K]+ 476.24740 201.9
[M+H-H2O]+ 420.28150 195.3
[M+HCOO]- 482.28244 216.2
[M+CH3COO]- 496.29809 213.6
[M+Na-2H]- 458.25891 205.0
[M]+ 437.28369 199.9
[M]- 437.28479 199.9
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.