CID 154699510

Ns00117273

Structural Information

Molecular Formula
C13H14N4O4
SMILES
CC1=NC2=C(N1C)C(=O)N(C(=O)N2CC3=CC=C(O3)O)C
InChI
InChI=1S/C13H14N4O4/c1-7-14-11-10(15(7)2)12(19)16(3)13(20)17(11)6-8-4-5-9(18)21-8/h4-5,18H,6H2,1-3H3
InChIKey
BKDFYXRQPYHFRL-UHFFFAOYSA-N
Compound name
3-[(5-hydroxyfuran-2-yl)methyl]-1,7,8-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1015 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10878 163.8
[M+Na]+ 313.09072 178.9
[M-H]- 289.09422 168.6
[M+NH4]+ 308.13532 177.8
[M+K]+ 329.06466 175.3
[M+H-H2O]+ 273.09876 156.4
[M+HCOO]- 335.09970 184.4
[M+CH3COO]- 349.11535 200.8
[M+Na-2H]- 311.07617 165.2
[M]+ 290.10095 172.1
[M]- 290.10205 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.