CID 117001

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

Structural Information

Molecular Formula
C9H12N4O7
SMILES
C(N1C2=C(N(C1=O)CO)N(C(=O)N(C2=O)CO)CO)O
InChI
InChI=1S/C9H12N4O7/c14-1-10-5-6(11(2-15)8(10)19)12(3-16)9(20)13(4-17)7(5)18/h14-17H,1-4H2
InChIKey
RLVYQYFDQDDJRH-UHFFFAOYSA-N
Compound name
1,3,7,9-tetrakis(hydroxymethyl)purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

288.0706 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.077876 158.4
[M+Na]+ 311.059818 171.9
[M-H]- 287.063324 155.0
[M+NH4]+ 306.104423 169.7
[M+K]+ 327.033758 167.7
[M+H-H2O]+ 271.067860 151.6
[M+HCOO]- 333.068801 175.0
[M+CH3COO]- 347.084451 192.8
[M+Na-2H]- 309.045266 161.2
[M]+ 288.07005142 164.4
[M]- 288.07114858 164.4
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

patents stripe