Metabolite M6, 7-demethylated pentoxifylline

Name

M6, 7-demethylated pentoxifylline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N8NS1DNH2U

CAS number

Not Available

Weight

Average: 264.285
Monoisotopic: 264.122240391

Chemical Formula

C₁₂H₁₆N₄O₃

InChI Key

PVUYHZOYPIJUBZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H16N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7H,3-6H2,1-2H3,(H,13,14)

IUPAC Name

3-methyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CN1C2=C(NC=N2)C(=O)N(CCCCC(C)=O)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-2090000000-169ff832f7c84c358fc0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-3950000000-00079d5767099a93bcc4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0190000000-1b339072d822a2d52f9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06rt-9830000000-206142d30f1af7ac768f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dv-8980000000-d025890bc4b64f4c526c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-38370e7cfb0265629849

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.28146	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.63945	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.7326	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties