CID 6475704

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

Structural Information

Molecular Formula
C32H36N2O6
SMILES
CCOC(=O)/C=C/[C@@H]1[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)OC)CC3=CC=C(C=C3)OC)CC4=CC=CC=C4)O
InChI
InChI=1S/C32H36N2O6/c1-4-40-30(35)19-18-28-31(36)29(20-23-8-6-5-7-9-23)34(22-25-12-16-27(39-3)17-13-25)32(37)33(28)21-24-10-14-26(38-2)15-11-24/h5-19,28-29,31,36H,4,20-22H2,1-3H3/b19-18+/t28-,29-,31-/m1/s1
InChIKey
IROOYRMQQPBRJA-FZHUJSEWSA-N
Compound name
ethyl (E)-3-[(4R,5S,6R)-6-benzyl-5-hydroxy-1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-4-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2573 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.26458 236.8
[M+Na]+ 567.24652 239.7
[M-H]- 543.25002 244.1
[M+NH4]+ 562.29112 237.2
[M+K]+ 583.22046 233.9
[M+H-H2O]+ 527.25456 222.6
[M+HCOO]- 589.25550 249.0
[M+CH3COO]- 603.27115 249.8
[M+Na-2H]- 565.23197 231.1
[M]+ 544.25675 239.2
[M]- 544.25785 239.2
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.