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]+ 439.222756 208.3
[M+Na]+ 461.204698 213.0
[M-H]- 437.208204 213.2
[M+NH4]+ 456.249303 213.9
[M+K]+ 477.178638 207.7
[M+H-H2O]+ 421.212740 196.8
[M+HCOO]- 483.213681 222.0
[M+CH3COO]- 497.229331 230.5
[M+Na-2H]- 459.190146 204.5
[M]+ 438.21493142 209.9
[M]- 438.21602858 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.