CID 512322

92233-50-6

Structural Information

Molecular Formula
C13H14N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CO3)CO)O
InChI
InChI=1S/C13H14N2O6/c16-6-10-8(17)4-11(21-10)15-5-7(9-2-1-3-20-9)12(18)14-13(15)19/h1-3,5,8,10-11,16-17H,4,6H2,(H,14,18,19)/t8-,10+,11+/m0/s1
InChIKey
IWTGFYBALHWJGB-JMJZKYOTSA-N
Compound name
5-(furan-2-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

4
References

14
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

patents stripe