CID 480079

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

Structural Information

Molecular Formula
C29H32N2O6
SMILES
COC1=CC=C(C=C1)CCOC(=O)[C@H]2[C@@H]([C@@H](NC(=O)N2CC3=CC=C(C=C3)OC)CC4=CC=CC=C4)O
InChI
InChI=1S/C29H32N2O6/c1-35-23-12-8-20(9-13-23)16-17-37-28(33)26-27(32)25(18-21-6-4-3-5-7-21)30-29(34)31(26)19-22-10-14-24(36-2)15-11-22/h3-15,25-27,32H,16-19H2,1-2H3,(H,30,34)/t25-,26+,27+/m0/s1
InChIKey
RHNPHSVIASKEPL-OYUWMTPXSA-N
Compound name
2-(4-methoxyphenyl)ethyl (4R,5R,6S)-6-benzyl-5-hydroxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.22604 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.23332 224.2
[M+Na]+ 527.21526 226.8
[M-H]- 503.21876 230.3
[M+NH4]+ 522.25986 225.3
[M+K]+ 543.18920 221.3
[M+H-H2O]+ 487.22330 210.6
[M+HCOO]- 549.22424 235.8
[M+CH3COO]- 563.23989 239.1
[M+Na-2H]- 525.20071 220.4
[M]+ 504.22549 224.3
[M]- 504.22659 224.3
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.