CID 469843

Chembl52565

Structural Information

Molecular Formula
C33H34N2O5
SMILES
C1=CC=C(C=C1)CN(CC(CN(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)O)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H34N2O5/c36-31(23-34(21-27-13-5-1-6-14-27)32(37)39-25-29-17-9-3-10-18-29)24-35(22-28-15-7-2-8-16-28)33(38)40-26-30-19-11-4-12-20-30/h1-20,31,36H,21-26H2
InChIKey
JUVKBXXJXDDRGD-UHFFFAOYSA-N
Compound name
benzyl N-benzyl-N-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxypropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.24677 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25405 232.8
[M+Na]+ 561.23599 229.9
[M-H]- 537.23949 243.6
[M+NH4]+ 556.28059 234.9
[M+K]+ 577.20993 227.5
[M+H-H2O]+ 521.24403 218.9
[M+HCOO]- 583.24497 252.2
[M+CH3COO]- 597.26062 252.2
[M+Na-2H]- 559.22144 231.8
[M]+ 538.24622 234.7
[M]- 538.24732 234.7
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.