CID 391095

Nsc689713

Structural Information

Molecular Formula
C13H13N7O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N=C3C(=N2)N(C(=O)N(C3=O)C)CC(=O)N
InChI
InChI=1S/C13H13N7O5/c1-17-8-6(10(22)18(2)12(17)24)15-7-9(16-8)20(4-5(14)21)13(25)19(3)11(7)23/h4H2,1-3H3,(H2,14,21)
InChIKey
VZXTYEQOZFVZAU-UHFFFAOYSA-N
Compound name
2-(3,7,9-trimethyl-2,4,6,8-tetraoxopyrimido[5,4-g]pteridin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0978 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10508 183.8
[M+Na]+ 370.08702 200.3
[M-H]- 346.09052 184.0
[M+NH4]+ 365.13162 191.4
[M+K]+ 386.06096 194.2
[M+H-H2O]+ 330.09506 174.1
[M+HCOO]- 392.09600 200.1
[M+CH3COO]- 406.11165 220.1
[M+Na-2H]- 368.07247 188.5
[M]+ 347.09725 191.5
[M]- 347.09835 191.5
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.