CID 471323

(4r,5s,6s)-1,3,4-tribenzyl-6-(1-bromo-2-phenyl-ethyl)-5-hydroxy-hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C33H33BrN2O2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)C(CC5=CC=CC=C5)Br)O
InChI
InChI=1S/C33H33BrN2O2/c34-29(21-25-13-5-1-6-14-25)31-32(37)30(22-26-15-7-2-8-16-26)35(23-27-17-9-3-10-18-27)33(38)36(31)24-28-19-11-4-12-20-28/h1-20,29-32,37H,21-24H2/t29?,30-,31-,32+/m1/s1
InChIKey
HZQKKLCDSRMIMN-YGDCVUHKSA-N
Compound name
(4R,5S,6S)-1,3,4-tribenzyl-6-(1-bromo-2-phenylethyl)-5-hydroxy-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.17255 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.17983 236.6
[M+Na]+ 591.16177 240.3
[M-H]- 567.16527 247.5
[M+NH4]+ 586.20637 239.5
[M+K]+ 607.13571 226.0
[M+H-H2O]+ 551.16981 229.5
[M+HCOO]- 613.17075 246.3
[M+CH3COO]- 627.18640 242.0
[M+Na-2H]- 589.14722 233.9
[M]+ 568.17200 249.9
[M]- 568.17310 249.9
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.