CID 3076838

Brn 4206027

Structural Information

Molecular Formula
C13H18N4O4
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=O)O
InChI
InChI=1S/C13H18N4O4/c1-8(2)6-17-11-10(12(20)15(3)13(17)21)16(7-14-11)5-4-9(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKey
DJGIPKDKFPMSJC-UHFFFAOYSA-N
Compound name
3-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1328 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14008 166.9
[M+Na]+ 317.12202 178.7
[M+NH4]+ 312.16662 170.3
[M+K]+ 333.09596 177.1
[M-H]- 293.12552 163.9
[M+Na-2H]- 315.10747 168.4
[M]+ 294.13225 167.3
[M]- 294.13335 167.3
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.