CID 264162

Nsc99087

Structural Information

Molecular Formula
C13H16N4O6
SMILES
CCOC(=O)C(CO)C1=NC2=C(C(=O)N(C(=O)N2C)C)NC1=O
InChI
InChI=1S/C13H16N4O6/c1-4-23-12(21)6(5-18)7-10(19)15-8-9(14-7)16(2)13(22)17(3)11(8)20/h6,18H,4-5H2,1-3H3,(H,15,19)
InChIKey
FVUORAMBNOOBRH-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-dimethyl-2,4,6-trioxo-5H-pteridin-7-yl)-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.107 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11428 170.8
[M+Na]+ 347.09622 182.1
[M-H]- 323.09972 168.9
[M+NH4]+ 342.14082 179.8
[M+K]+ 363.07016 178.3
[M+H-H2O]+ 307.10426 162.5
[M+HCOO]- 369.10520 185.1
[M+CH3COO]- 383.12085 206.1
[M+Na-2H]- 345.08167 172.8
[M]+ 324.10645 176.0
[M]- 324.10755 176.0
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.