CID 480080

2-(4-methoxyphenyl)ethyl (4r,5r,6s)-6-benzyl-5-hydroxy-1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-hexahydropyrimidine-4-carboxylate

Structural Information

Molecular Formula
C37H40N2O7
SMILES
COC1=CC=C(C=C1)CCOC(=O)[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/C37H40N2O7/c1-43-30-15-9-26(10-16-30)21-22-46-36(41)34-35(40)33(23-27-7-5-4-6-8-27)38(24-28-11-17-31(44-2)18-12-28)37(42)39(34)25-29-13-19-32(45-3)20-14-29/h4-20,33-35,40H,21-25H2,1-3H3/t33-,34+,35+/m0/s1
InChIKey
SWFYUCAQZSPMJW-BMPTZRATSA-N
Compound name
2-(4-methoxyphenyl)ethyl (4R,5R,6S)-6-benzyl-5-hydroxy-1,3-bis[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.28357 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.29085 256.0
[M+Na]+ 647.27279 257.4
[M-H]- 623.27629 265.8
[M+NH4]+ 642.31739 252.1
[M+K]+ 663.24673 252.5
[M+H-H2O]+ 607.28083 239.3
[M+HCOO]- 669.28177 266.9
[M+CH3COO]- 683.29742 264.6
[M+Na-2H]- 645.25824 249.5
[M]+ 624.28302 259.1
[M]- 624.28412 259.1
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.