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
3
Annotation Hits

0
References

36
Patents

448.2838 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.291076 204.5
[M+Na]+ 471.273018 200.1
[M-H]- 447.276524 213.3
[M+NH4]+ 466.317623 210.1
[M+K]+ 487.246958 195.2
[M+H-H2O]+ 431.281060 192.5
[M+HCOO]- 493.282001 221.1
[M+CH3COO]- 507.297651 239.7
[M+Na-2H]- 469.258466 203.9
[M]+ 448.28325142 192.4
[M]- 448.28434858 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