CID 471322

(4r,5r,6r)-1,6-dibenzyl-5-hydroxy-4-(1-hydroxy-2-phenyl-ethyl)hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C26H28N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H](NC(=O)N2CC3=CC=CC=C3)C(CC4=CC=CC=C4)O)O
InChI
InChI=1S/C26H28N2O3/c29-23(17-20-12-6-2-7-13-20)24-25(30)22(16-19-10-4-1-5-11-19)28(26(31)27-24)18-21-14-8-3-9-15-21/h1-15,22-25,29-30H,16-18H2,(H,27,31)/t22-,23?,24-,25+/m1/s1
InChIKey
QSKGZBATWUYUIC-IWUGNULFSA-N
Compound name
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(1-hydroxy-2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.21 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21728 203.2
[M+Na]+ 439.19922 205.6
[M-H]- 415.20272 207.7
[M+NH4]+ 434.24382 207.2
[M+K]+ 455.17316 197.5
[M+H-H2O]+ 399.20726 191.0
[M+HCOO]- 461.20820 213.9
[M+CH3COO]- 475.22385 208.4
[M+Na-2H]- 437.18467 201.6
[M]+ 416.20945 196.5
[M]- 416.21055 196.5
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.