CID 3013673

Chembl207085

Structural Information

Molecular Formula
C29H39N3O2
SMILES
CC(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H39N3O2/c1-24(33)31-21-15-27(16-22-31)29(34)32(28-11-6-3-7-12-28)18-8-17-30-19-13-26(14-20-30)23-25-9-4-2-5-10-25/h2-7,9-12,26-27H,8,13-23H2,1H3
InChIKey
VVYJFMMANNCAHB-UHFFFAOYSA-N
Compound name
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

461.30423 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.31151 216.8
[M+Na]+ 484.29345 213.7
[M-H]- 460.29695 224.0
[M+NH4]+ 479.33805 220.3
[M+K]+ 500.26739 208.5
[M+H-H2O]+ 444.30149 202.5
[M+HCOO]- 506.30243 227.1
[M+CH3COO]- 520.31808 239.2
[M+Na-2H]- 482.27890 212.0
[M]+ 461.30368 208.9
[M]- 461.30478 208.9
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