CID 3066231

M.g. 16353

Structural Information

Molecular Formula
C31H36ClN3O
SMILES
C1CN(C(=O)CC1C2=CC=C(C=C2)Cl)CCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H36ClN3O/c32-29-14-12-25(13-15-29)28-16-19-34(30(36)24-28)18-7-17-33-20-22-35(23-21-33)31(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-15,28,31H,7,16-24H2
InChIKey
MDALYEQNTZKQMR-UHFFFAOYSA-N
Compound name
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-4-(4-chlorophenyl)piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.2547 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.26198 227.3
[M+Na]+ 524.24392 227.7
[M-H]- 500.24742 234.7
[M+NH4]+ 519.28852 228.2
[M+K]+ 540.21786 218.0
[M+H-H2O]+ 484.25196 210.8
[M+HCOO]- 546.25290 230.8
[M+CH3COO]- 560.26855 230.1
[M+Na-2H]- 522.22937 222.4
[M]+ 501.25415 220.2
[M]- 501.25525 220.2
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.