CID 6477558

Nsc688961

Structural Information

Molecular Formula
C12H14N2O7
SMILES
COC(=O)/C=C/1\[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO
InChI
InChI=1S/C12H14N2O7/c1-20-9(17)4-6-7(5-15)21-11(10(6)18)14-3-2-8(16)13-12(14)19/h2-4,7,10-11,15,18H,5H2,1H3,(H,13,16,19)/b6-4+/t7-,10-,11-/m1/s1
InChIKey
RRTOUTWFZHQYHG-DPRQYYFRSA-N
Compound name
methyl (2Z)-2-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0801 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08738 161.9
[M+Na]+ 321.06932 170.5
[M-H]- 297.07282 163.6
[M+NH4]+ 316.11392 173.0
[M+K]+ 337.04326 168.0
[M+H-H2O]+ 281.07736 154.9
[M+HCOO]- 343.07830 177.7
[M+CH3COO]- 357.09395 193.3
[M+Na-2H]- 319.05477 161.6
[M]+ 298.07955 162.8
[M]- 298.08065 162.8
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.