CID 352756

3,3'-dicyclohexyl-1,1'-methylenebis(4,1-phenylene)diurea

Structural Information

Molecular Formula
C27H36N4O2
SMILES
C1CCC(CC1)NC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)NC4CCCCC4
InChI
InChI=1S/C27H36N4O2/c32-26(28-22-7-3-1-4-8-22)30-24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)31-27(33)29-23-9-5-2-6-10-23/h11-18,22-23H,1-10,19H2,(H2,28,30,32)(H2,29,31,33)
InChIKey
SGXPOLBQSKXTKY-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-[[4-(cyclohexylcarbamoylamino)phenyl]methyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

448.2838 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.29108 204.5
[M+Na]+ 471.27302 200.1
[M-H]- 447.27652 213.3
[M+NH4]+ 466.31762 210.1
[M+K]+ 487.24696 195.2
[M+H-H2O]+ 431.28106 192.5
[M+HCOO]- 493.28200 221.1
[M+CH3COO]- 507.29765 239.7
[M+Na-2H]- 469.25847 203.9
[M]+ 448.28325 192.4
[M]- 448.28435 192.4
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

patents stripe