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]+ 289.07788 158.4
[M+Na]+ 311.05982 171.9
[M-H]- 287.06332 155.0
[M+NH4]+ 306.10442 169.7
[M+K]+ 327.03376 167.7
[M+H-H2O]+ 271.06786 151.6
[M+HCOO]- 333.06880 175.0
[M+CH3COO]- 347.08445 192.8
[M+Na-2H]- 309.04527 161.2
[M]+ 288.07005 164.4
[M]- 288.07115 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