CID 480237

1-allyl-6(s)-benxyl-5(r)-hydroxy-3-(4-methoxybenzyl)-2-oxo-hexahydropyrimidine-4(s)-carboxylic acid ethylester

Structural Information

Molecular Formula
C25H30N2O5
SMILES
CCOC(=O)[C@H]1[C@@H]([C@@H](N(C(=O)N1CC2=CC=C(C=C2)OC)CC=C)CC3=CC=CC=C3)O
InChI
InChI=1S/C25H30N2O5/c1-4-15-26-21(16-18-9-7-6-8-10-18)23(28)22(24(29)32-5-2)27(25(26)30)17-19-11-13-20(31-3)14-12-19/h4,6-14,21-23,28H,1,5,15-17H2,2-3H3/t21-,22+,23+/m0/s1
InChIKey
BNCWRZPDMGRPJH-YTFSRNRJSA-N
Compound name
ethyl (4R,5R,6S)-6-benzyl-5-hydroxy-3-[(4-methoxyphenyl)methyl]-2-oxo-1-prop-2-enyl-1,3-diazinane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21548 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 208.3
[M+Na]+ 461.20470 213.0
[M-H]- 437.20820 213.2
[M+NH4]+ 456.24930 213.9
[M+K]+ 477.17864 207.7
[M+H-H2O]+ 421.21274 196.8
[M+HCOO]- 483.21368 222.0
[M+CH3COO]- 497.22933 230.5
[M+Na-2H]- 459.19015 204.5
[M]+ 438.21493 209.9
[M]- 438.21603 209.9
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.