CID 10158562

1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea

Structural Information

Molecular Formula
C26H41N3O
SMILES
CCCCCN(CCC12CC3CC(C1)CC(C3)C2)C(=O)NCCCC4=CC=NC=C4
InChI
InChI=1S/C26H41N3O/c1-2-3-4-13-29(25(30)28-10-5-6-21-7-11-27-12-8-21)14-9-26-18-22-15-23(19-26)17-24(16-22)20-26/h7-8,11-12,22-24H,2-6,9-10,13-20H2,1H3,(H,28,30)
InChIKey
AIUJHENHBJHHMY-UHFFFAOYSA-N
Compound name
1-[2-(1-adamantyl)ethyl]-1-pentyl-3-(3-pyridin-4-ylpropyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

104
Patents

411.32495 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.33223 203.9
[M+Na]+ 434.31417 211.0
[M+NH4]+ 429.35877 214.5
[M+K]+ 450.28811 199.4
[M-H]- 410.31767 204.2
[M+Na-2H]- 432.29962 201.4
[M]+ 411.32440 204.9
[M]- 411.32550 204.9
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