CID 154700032

Ns00117744

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CC1=NC2=C(N1C)C(=O)N(C(=O)N2CC3=CC(=CO3)O)C
InChI
InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)5-9-4-8(18)6-21-9/h4,6,18H,5H2,1-3H3
InChIKey
VQJXXSJFJDVJED-UHFFFAOYSA-N
Compound name
3-[(4-hydroxyfuran-2-yl)methyl]-1,7,8-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

290.1015 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.108776 163.8
[M+Na]+ 313.090718 178.9
[M-H]- 289.094224 168.6
[M+NH4]+ 308.135323 177.8
[M+K]+ 329.064658 175.3
[M+H-H2O]+ 273.098760 156.4
[M+HCOO]- 335.099701 184.4
[M+CH3COO]- 349.115351 200.8
[M+Na-2H]- 311.076166 165.2
[M]+ 290.10095142 172.1
[M]- 290.10204858 172.1
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.