CID 4434029

332384-54-0

Structural Information

Molecular Formula
C10H13N5O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)[N+](=O)[O-])CC(CO)O
InChI
InChI=1S/C10H13N5O6/c1-12-7-6(8(18)13(2)10(12)19)14(3-5(17)4-16)9(11-7)15(20)21/h5,16-17H,3-4H2,1-2H3
InChIKey
MRYJVCGJYSEWKD-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-nitropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08658 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09386 162.0
[M+Na]+ 322.07580 173.8
[M+NH4]+ 317.12040 164.6
[M+K]+ 338.04974 176.4
[M-H]- 298.07930 159.5
[M+Na-2H]- 320.06125 162.8
[M]+ 299.08603 162.3
[M]- 299.08713 162.3
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.