CID 16728574

[(2s,5r)-3-benzyl-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C18H18N2O5
SMILES
CC(=O)OC[C@@H]1C(=C[C@@H](O1)N2C=CC(=O)NC2=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H18N2O5/c1-12(21)24-11-15-14(9-13-5-3-2-4-6-13)10-17(25-15)20-8-7-16(22)19-18(20)23/h2-8,10,15,17H,9,11H2,1H3,(H,19,22,23)/t15-,17-/m1/s1
InChIKey
UQNCIVOKFJQBBV-NVXWUHKLSA-N
Compound name
[(2S,5R)-3-benzyl-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.12158 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.128856 177.3
[M+Na]+ 365.110798 185.5
[M-H]- 341.114304 184.5
[M+NH4]+ 360.155403 187.4
[M+K]+ 381.084738 182.1
[M+H-H2O]+ 325.118840 167.8
[M+HCOO]- 387.119781 196.3
[M+CH3COO]- 401.135431 206.6
[M+Na-2H]- 363.096246 178.1
[M]+ 342.12103142 180.1
[M]- 342.12212858 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.