CID 151419

1-(3-carboxypropyl)-3,7-dimethylxanthine

Structural Information

Molecular Formula
C11H14N4O4
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC(=O)O
InChI
InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKey
WKASGTGXOGALBG-UHFFFAOYSA-N
Compound name
4-(3,7-dimethyl-2,6-dioxopurin-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

46
Patents

266.1015 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.10878 156.9
[M+Na]+ 289.09072 170.0
[M-H]- 265.09422 156.6
[M+NH4]+ 284.13532 171.1
[M+K]+ 305.06466 166.1
[M+H-H2O]+ 249.09876 149.2
[M+HCOO]- 311.09970 176.2
[M+CH3COO]- 325.11535 196.1
[M+Na-2H]- 287.07617 160.2
[M]+ 266.10095 163.5
[M]- 266.10205 163.5
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