CID 471250

Chembl288515

Structural Information

Molecular Formula
C33H32N2O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2C(=O)[C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C33H32N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-20,30-31H,21-25H2/t30-,31-/m1/s1
InChIKey
OTORCCAXHMWROC-FIRIVFDPSA-N
Compound name
(4R,6R)-1,3,4-tribenzyl-6-(2-phenylethyl)-1,3-diazinane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.24637 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.25365 227.0
[M+Na]+ 511.23559 230.2
[M-H]- 487.23909 237.5
[M+NH4]+ 506.28019 229.3
[M+K]+ 527.20953 220.7
[M+H-H2O]+ 471.24363 211.0
[M+HCOO]- 533.24457 241.2
[M+CH3COO]- 547.26022 232.1
[M+Na-2H]- 509.22104 224.8
[M]+ 488.24582 223.2
[M]- 488.24692 223.2
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.