CID 515215

Chembl1791148

Structural Information

Molecular Formula
C13H14N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=COC=C3)CO)O
InChI
InChI=1S/C13H14N2O6/c16-5-10-9(17)3-11(21-10)15-4-8(7-1-2-20-6-7)12(18)14-13(15)19/h1-2,4,6,9-11,16-17H,3,5H2,(H,14,18,19)/t9-,10+,11+/m0/s1
InChIKey
VRXUZNFYFJFFPS-HBNTYKKESA-N
Compound name
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

294.08517 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09245 161.2
[M+Na]+ 317.07439 170.2
[M-H]- 293.07789 167.2
[M+NH4]+ 312.11899 172.7
[M+K]+ 333.04833 168.2
[M+H-H2O]+ 277.08243 154.6
[M+HCOO]- 339.08337 178.3
[M+CH3COO]- 353.09902 192.2
[M+Na-2H]- 315.05984 161.4
[M]+ 294.08462 162.1
[M]- 294.08572 162.1
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.