CID 3082496

1-(4'-carboxybutyl)-3,7-dimethylxanthine

Structural Information

Molecular Formula
C12H16N4O4
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)O
InChI
InChI=1S/C12H16N4O4/c1-14-7-13-10-9(14)11(19)16(12(20)15(10)2)6-4-3-5-8(17)18/h7H,3-6H2,1-2H3,(H,17,18)
InChIKey
JDMFPLGXRUJOTC-UHFFFAOYSA-N
Compound name
5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

43
Patents

280.11716 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 161.4
[M+Na]+ 303.10638 174.0
[M-H]- 279.10988 161.0
[M+NH4]+ 298.15098 175.0
[M+K]+ 319.08032 169.9
[M+H-H2O]+ 263.11442 153.5
[M+HCOO]- 325.11536 180.4
[M+CH3COO]- 339.13101 199.1
[M+Na-2H]- 301.09183 164.2
[M]+ 280.11661 168.4
[M]- 280.11771 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe