CID 28819146

3-(3,7-dibutyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)propanoic acid

Structural Information

Molecular Formula
C16H24N4O4
SMILES
CCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)O
InChI
InChI=1S/C16H24N4O4/c1-3-5-9-19-11(7-8-12(21)22)17-14-13(19)15(23)18-16(24)20(14)10-6-4-2/h3-10H2,1-2H3,(H,21,22)(H,18,23,24)
InChIKey
NGYGSIFVWFYKAC-UHFFFAOYSA-N
Compound name
3-(3,7-dibutyl-2,6-dioxopurin-8-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.17975 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.18703 181.2
[M+Na]+ 359.16897 192.1
[M+NH4]+ 354.21357 183.8
[M+K]+ 375.14291 189.4
[M-H]- 335.17247 177.7
[M+Na-2H]- 357.15442 181.6
[M]+ 336.17920 181.3
[M]- 336.18030 181.3
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.