CID 135459770

9-[(3s,5s)-5-(hydroxymethyl)-4-methylene-tetrahydrofuran-3-yl]-1h-purin-6-one

Structural Information

Molecular Formula
C11H12N4O3
SMILES
C=C1[C@@H](CO[C@@H]1CO)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C11H12N4O3/c1-6-7(3-18-8(6)2-16)15-5-14-9-10(15)12-4-13-11(9)17/h4-5,7-8,16H,1-3H2,(H,12,13,17)/t7-,8-/m1/s1
InChIKey
UDAAQRBVHKOZIF-HTQZYQBOSA-N
Compound name
9-[(3S,5S)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

248.09094 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09822 153.8
[M+Na]+ 271.08016 165.0
[M-H]- 247.08366 155.6
[M+NH4]+ 266.12476 167.8
[M+K]+ 287.05410 160.9
[M+H-H2O]+ 231.08820 146.0
[M+HCOO]- 293.08914 170.7
[M+CH3COO]- 307.10479 165.5
[M+Na-2H]- 269.06561 156.0
[M]+ 248.09039 154.3
[M]- 248.09149 154.3
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.