CID 480085

3(r)-(6(r)-benzyl-5(s)-hydroxy-1,3-bis-(4-methoxybenzyl)-2-oxo-hexahydropyrimidin-4-yl)-oxiran-carboxylic acid, ethyl ester

Structural Information

Molecular Formula
C32H36N2O7
SMILES
CCOC(=O)C1C(O1)[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)OC)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H36N2O7/c1-4-40-31(36)30-29(41-30)27-28(35)26(18-21-8-6-5-7-9-21)33(19-22-10-14-24(38-2)15-11-22)32(37)34(27)20-23-12-16-25(39-3)17-13-23/h5-17,26-30,35H,4,18-20H2,1-3H3/t26-,27+,28+,29?,30?/m1/s1
InChIKey
QMFPMGLXPMWGTI-ISRQOVIFSA-N
Compound name
ethyl 3-[(4S,5S,6R)-6-benzyl-5-hydroxy-1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-4-yl]oxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.25226 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.25954 238.3
[M+Na]+ 583.24148 243.5
[M-H]- 559.24498 249.6
[M+NH4]+ 578.28608 232.9
[M+K]+ 599.21542 239.2
[M+H-H2O]+ 543.24952 225.2
[M+HCOO]- 605.25046 250.3
[M+CH3COO]- 619.26611 253.7
[M+Na-2H]- 581.22693 232.9
[M]+ 560.25171 244.9
[M]- 560.25281 244.9
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.