Metabolite M5, Pentoxifylline C-4 carboxylic acid

Name

M5, Pentoxifylline C-4 carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B88HVM1NMZ

CAS number

Not Available

Weight

Average: 266.257
Monoisotopic: 266.101504947

Chemical Formula

C₁₁H₁₄N₄O₄

InChI Key

WKASGTGXOGALBG-UHFFFAOYSA-N

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)

IUPAC Name

4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)butanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0090000000-6bdc89b6cc50a4d01340
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0691-0290000000-468e0d179fc0f6ce50ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0012-0590000000-6ff7b1e3e0122346884a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1960000000-a494e8cd94327b1b5fee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0910000000-877380a79cd4502d3bc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2950000000-e49c219672b4ecddceba

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.4974468	predicted	DarkChem Lite v0.1.0
[M-H]-	150.1222	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.0225468	predicted	DarkChem Lite v0.1.0
[M+H]+	152.4802	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.8040468	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.28795	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties