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 165.5
[M+Na]+ 317.12202 177.4
[M-H]- 293.12552 165.1
[M+NH4]+ 312.16662 178.5
[M+K]+ 333.09596 173.6
[M+H-H2O]+ 277.13006 157.6
[M+HCOO]- 339.13100 183.1
[M+CH3COO]- 353.14665 202.9
[M+Na-2H]- 315.10747 166.7
[M]+ 294.13225 172.3
[M]- 294.13335 172.3
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.