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 180.1
[M+Na]+ 359.16897 190.3
[M-H]- 335.17247 177.6
[M+NH4]+ 354.21357 190.6
[M+K]+ 375.14291 184.6
[M+H-H2O]+ 319.17701 171.6
[M+HCOO]- 381.17795 196.1
[M+CH3COO]- 395.19360 208.5
[M+Na-2H]- 357.15442 180.3
[M]+ 336.17920 186.5
[M]- 336.18030 186.5
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.