CID 463376

Dibezylurea, phenethyl deriv.

Structural Information

Molecular Formula
C33H36N2O3
SMILES
C1=CC=C(C=C1)C[C@H](CO)N(CC2=CC=CC=C2)C(=O)N(CC3=CC=CC=C3)[C@H](CC4=CC=CC=C4)CO
InChI
InChI=1S/C33H36N2O3/c36-25-31(21-27-13-5-1-6-14-27)34(23-29-17-9-3-10-18-29)33(38)35(24-30-19-11-4-12-20-30)32(26-37)22-28-15-7-2-8-16-28/h1-20,31-32,36-37H,21-26H2/t31-,32-/m1/s1
InChIKey
DYUKXJLMMRZHJT-ROJLCIKYSA-N
Compound name
1,3-dibenzyl-1,3-bis[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.27258 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.27986 226.9
[M+Na]+ 531.26180 223.6
[M-H]- 507.26530 236.2
[M+NH4]+ 526.30640 229.7
[M+K]+ 547.23574 219.3
[M+H-H2O]+ 491.26984 213.8
[M+HCOO]- 553.27078 244.4
[M+CH3COO]- 567.28643 247.8
[M+Na-2H]- 529.24725 225.3
[M]+ 508.27203 225.3
[M]- 508.27313 225.3
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

No patent data available for this compound.