CID 6476944

2,4-pentadienoic acid, 5-[5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)tetrahydro-3,4-dihydroxy-2-furanyl]-, ethyl ester, (2e,4e)-

Structural Information

Molecular Formula
C15H18N2O7
SMILES
CCOC(=O)/C=C/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
InChI
InChI=1S/C15H18N2O7/c1-2-23-11(19)6-4-3-5-9-12(20)13(21)14(24-9)17-8-7-10(18)16-15(17)22/h3-9,12-14,20-21H,2H2,1H3,(H,16,18,22)/b5-3+,6-4+/t9-,12-,13-,14-/m1/s1
InChIKey
ZDGCOGWHPYEZPE-MEXHQZFHSA-N
Compound name
ethyl (2E,4E)-5-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]penta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1114 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.11868 174.5
[M+Na]+ 361.10062 182.0
[M-H]- 337.10412 175.7
[M+NH4]+ 356.14522 183.9
[M+K]+ 377.07456 178.4
[M+H-H2O]+ 321.10866 167.0
[M+HCOO]- 383.10960 189.5
[M+CH3COO]- 397.12525 200.9
[M+Na-2H]- 359.08607 172.7
[M]+ 338.11085 175.6
[M]- 338.11195 175.6
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.