CID 480078

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

Structural Information

Molecular Formula
C24H30N2O5
SMILES
CCCCOC(=O)[C@H]1[C@@H]([C@@H](NC(=O)N1CC2=CC=C(C=C2)OC)CC3=CC=CC=C3)O
InChI
InChI=1S/C24H30N2O5/c1-3-4-14-31-23(28)21-22(27)20(15-17-8-6-5-7-9-17)25-24(29)26(21)16-18-10-12-19(30-2)13-11-18/h5-13,20-22,27H,3-4,14-16H2,1-2H3,(H,25,29)/t20-,21+,22+/m0/s1
InChIKey
BLJWLDZXUOOKDG-BHDDXSALSA-N
Compound name
butyl (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

426.21548 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.22276 205.2
[M+Na]+ 449.20470 208.7
[M-H]- 425.20820 208.4
[M+NH4]+ 444.24930 210.4
[M+K]+ 465.17864 203.3
[M+H-H2O]+ 409.21274 193.9
[M+HCOO]- 471.21368 217.6
[M+CH3COO]- 485.22933 224.7
[M+Na-2H]- 447.19015 202.2
[M]+ 426.21493 204.9
[M]- 426.21603 204.9
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.