CID 462321

Cyclic urea 2

Structural Information

Molecular Formula
C35H38N2O3
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CCC5=CC=CC=C5)O)O
InChI
InChI=1S/C35H38N2O3/c38-33-31(23-21-27-13-5-1-6-14-27)36(25-29-17-9-3-10-18-29)35(40)37(26-30-19-11-4-12-20-30)32(34(33)39)24-22-28-15-7-2-8-16-28/h1-20,31-34,38-39H,21-26H2/t31-,32-,33+,34+/m1/s1
InChIKey
LCUWRKGCTXXCBV-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(2-phenylethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

534.28827 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29555 241.0
[M+Na]+ 557.27749 242.3
[M-H]- 533.28099 250.1
[M+NH4]+ 552.32209 240.7
[M+K]+ 573.25143 238.7
[M+H-H2O]+ 517.28553 227.5
[M+HCOO]- 579.28647 251.7
[M+CH3COO]- 593.30212 244.1
[M+Na-2H]- 555.26294 236.2
[M]+ 534.28772 234.5
[M]- 534.28882 234.5
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.