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]+ 343.12886 177.3
[M+Na]+ 365.11080 185.5
[M-H]- 341.11430 184.5
[M+NH4]+ 360.15540 187.4
[M+K]+ 381.08474 182.1
[M+H-H2O]+ 325.11884 167.8
[M+HCOO]- 387.11978 196.3
[M+CH3COO]- 401.13543 206.6
[M+Na-2H]- 363.09625 178.1
[M]+ 342.12103 180.1
[M]- 342.12213 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.