CID 3008321

3-benzyl-1-[3-(4-benzyl-1-piperidyl)propyl]-1-phenyl-urea

Structural Information

Molecular Formula
C29H35N3O
SMILES
C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC=CC=C3)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C29H35N3O/c33-29(30-24-27-13-6-2-7-14-27)32(28-15-8-3-9-16-28)20-10-19-31-21-17-26(18-22-31)23-25-11-4-1-5-12-25/h1-9,11-16,26H,10,17-24H2,(H,30,33)
InChIKey
RUMRWJOOPSHJAB-UHFFFAOYSA-N
Compound name
3-benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

441.278 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.28528 210.2
[M+Na]+ 464.26722 208.6
[M-H]- 440.27072 219.4
[M+NH4]+ 459.31182 215.9
[M+K]+ 480.24116 202.4
[M+H-H2O]+ 424.27526 196.5
[M+HCOO]- 486.27620 227.9
[M+CH3COO]- 500.29185 215.6
[M+Na-2H]- 462.25267 210.8
[M]+ 441.27745 205.0
[M]- 441.27855 205.0
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