CID 504738

9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-oxo-2,3-dihydro-1h-purine-2-carbaldehyde

Structural Information

Molecular Formula
C11H14N4O6
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(NC2=O)C=O
InChI
InChI=1S/C11H14N4O6/c16-1-4-7(18)8(19)11(21-4)15-3-12-6-9(15)13-5(2-17)14-10(6)20/h2-5,7-8,11,13,16,18-19H,1H2,(H,14,20)/t4-,5?,7-,8-,11-/m1/s1
InChIKey
CNIMQBVFONMXNY-VXSOYKKHSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-2,3-dihydro-1H-purine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.09134 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09862 167.4
[M+Na]+ 321.08056 175.1
[M-H]- 297.08406 164.9
[M+NH4]+ 316.12516 177.2
[M+K]+ 337.05450 171.3
[M+H-H2O]+ 281.08860 160.7
[M+HCOO]- 343.08954 175.9
[M+CH3COO]- 357.10519 191.8
[M+Na-2H]- 319.06601 164.8
[M]+ 298.09079 163.5
[M]- 298.09189 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.