CID 455827

Chembl308294

Structural Information

Molecular Formula
C25H36N4O3
SMILES
CCCNC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)NCCC)O
InChI
InChI=1S/C25H36N4O3/c1-3-15-26-24(31)28(17-21-11-7-5-8-12-21)19-23(30)20-29(25(32)27-16-4-2)18-22-13-9-6-10-14-22/h5-14,23,30H,3-4,15-20H2,1-2H3,(H,26,31)(H,27,32)
InChIKey
JFFQSDJORHZSKJ-UHFFFAOYSA-N
Compound name
1-benzyl-1-[3-[benzyl(propylcarbamoyl)amino]-2-hydroxypropyl]-3-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.27875 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.28603 212.6
[M+Na]+ 463.26797 210.2
[M-H]- 439.27147 218.2
[M+NH4]+ 458.31257 220.1
[M+K]+ 479.24191 208.7
[M+H-H2O]+ 423.27601 201.3
[M+HCOO]- 485.27695 234.7
[M+CH3COO]- 499.29260 243.6
[M+Na-2H]- 461.25342 211.2
[M]+ 440.27820 213.8
[M]- 440.27930 213.8
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

No patent data available for this compound.