CID 3082496

38975-44-9

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

2
Annotation Hits: 3
References: 43
Patents: 280.11716 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.12444	163.2
[M+Na]+	303.10638	175.5
[M+NH4]+	298.15098	166.8
[M+K]+	319.08032	173.3
[M-H]-	279.10988	160.3
[M+Na-2H]-	301.09183	165.2
[M]+	280.11661	163.7
[M]-	280.11771	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe