CID 3008322

Schembl6056804

Structural Information

Molecular Formula
C28H39N3O
SMILES
C1CCC(CC1)NC(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H39N3O/c32-28(29-26-13-6-2-7-14-26)31(27-15-8-3-9-16-27)20-10-19-30-21-17-25(18-22-30)23-24-11-4-1-5-12-24/h1,3-5,8-9,11-12,15-16,25-26H,2,6-7,10,13-14,17-23H2,(H,29,32)
InChIKey
OQHNAFVPCZLRMZ-UHFFFAOYSA-N
Compound name
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

433.30933 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.31661 208.0
[M+Na]+ 456.29855 203.8
[M-H]- 432.30205 216.2
[M+NH4]+ 451.34315 213.8
[M+K]+ 472.27249 198.4
[M+H-H2O]+ 416.30659 194.4
[M+HCOO]- 478.30753 221.8
[M+CH3COO]- 492.32318 235.3
[M+Na-2H]- 454.28400 206.1
[M]+ 433.30878 198.2
[M]- 433.30988 198.2
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