CID 455828

Chembl76714

Structural Information

Molecular Formula
C31H32N4O3
SMILES
C1=CC=C(C=C1)CN(CC(CN(CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3)O)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C31H32N4O3/c36-29(23-34(21-25-13-5-1-6-14-25)30(37)32-27-17-9-3-10-18-27)24-35(22-26-15-7-2-8-16-26)31(38)33-28-19-11-4-12-20-28/h1-20,29,36H,21-24H2,(H,32,37)(H,33,38)
InChIKey
KZARRUWZNIFGNS-UHFFFAOYSA-N
Compound name
1-benzyl-1-[3-[benzyl(phenylcarbamoyl)amino]-2-hydroxypropyl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.24744 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.254716 221.7
[M+Na]+ 531.236658 218.5
[M-H]- 507.240164 232.7
[M+NH4]+ 526.281263 224.7
[M+K]+ 547.210598 215.4
[M+H-H2O]+ 491.244700 208.3
[M+HCOO]- 553.245641 243.7
[M+CH3COO]- 567.261291 252.8
[M+Na-2H]- 529.222106 223.3
[M]+ 508.24689142 219.4
[M]- 508.24798858 219.4
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

No patent data available for this compound.