CID 116998

1h-purine-2,6,8(3h)-trione, 7,9-dihydrotris(hydroxymethyl)-

Structural Information

Molecular Formula
C8H10N4O6
SMILES
C(N1C2=C(N(C(=O)NC2=O)CO)N(C1=O)CO)O
InChI
InChI=1S/C8H10N4O6/c13-1-10-4-5(16)9-7(17)11(2-14)6(4)12(3-15)8(10)18/h13-15H,1-3H2,(H,9,16,17)
InChIKey
UGWISHQXXOYFNF-UHFFFAOYSA-N
Compound name
3,7,9-tris(hydroxymethyl)purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.06003 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06731 151.7
[M+Na]+ 281.04925 165.2
[M-H]- 257.05275 148.1
[M+NH4]+ 276.09385 164.1
[M+K]+ 297.02319 160.4
[M+H-H2O]+ 241.05729 145.0
[M+HCOO]- 303.05823 168.6
[M+CH3COO]- 317.07388 185.9
[M+Na-2H]- 279.03470 155.5
[M]+ 258.05948 155.6
[M]- 258.06058 155.6
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.