CID 154700082

Ns00117792

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=CO3)C)CO
InChI
InChI=1S/C13H14N4O4/c1-15-9(7-18)14-11-10(15)12(19)16(2)13(20)17(11)6-8-4-3-5-21-8/h3-5,18H,6-7H2,1-2H3
InChIKey
XEQINVKPXLRNDE-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethyl)-8-(hydroxymethyl)-1,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1015 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10878 163.3
[M+Na]+ 313.09072 177.5
[M-H]- 289.09422 167.7
[M+NH4]+ 308.13532 177.0
[M+K]+ 329.06466 174.0
[M+H-H2O]+ 273.09876 155.6
[M+HCOO]- 335.09970 183.9
[M+CH3COO]- 349.11535 176.4
[M+Na-2H]- 311.07617 165.5
[M]+ 290.10095 171.2
[M]- 290.10205 171.2
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.