Metabolite M4, Pentoxifylline C-5 carboxylic acid

Name

M4, Pentoxifylline C-5 carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

O96A21QV23

CAS number

Not Available

Weight

Average: 280.284
Monoisotopic: 280.117155011

Chemical Formula

C₁₂H₁₆N₄O₄

InChI Key

JDMFPLGXRUJOTC-UHFFFAOYSA-N

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)

IUPAC Name

5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)pentanoic acid

SMILES

CN1C=NC2=C1C(=O)N(CCCCC(O)=O)C(=O)N2C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0090000000-6f8e9be63c7718baa869
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-2890000000-6f81c80c6d271c44f803
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-6c58c5d16cfade4e828b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2920000000-6b6a396ac81ab1672fe9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bvi-1790000000-d3c1e773e551c58ecce1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f7x-2980000000-35e3673bc2da31c088df

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.6134628	predicted	DarkChem Lite v0.1.0
[M-H]-	155.8445	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.9952628	predicted	DarkChem Lite v0.1.0
[M+H]+	158.2025	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.6331628	predicted	DarkChem Lite v0.1.0
[M+Na]+	165.19112	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties