Metabolite M7, 7-demethylated M1 Pentoxifylline

Name

M7, 7-demethylated M1 Pentoxifylline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 266.301
Monoisotopic: 266.137890456

Chemical Formula

C₁₂H₁₈N₄O₃

InChI Key

BMMSHXKNEHRMPT-MRVPVSSYSA-N

InChI

InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1

IUPAC Name

1-[(5R)-5-hydroxyhexyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

C[C@@H](O)CCCCN1C(=O)N(C)C2=C(NC=N2)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0090000000-d4c9bdc91f3f612186e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0390000000-9f4362ad74e69e775a62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-4970000000-8044ded008638a25f53b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dm-9830000000-d782a8ffe2e8beaa2eac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fu-5910000000-b2fe02004ec6cfd46a5a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9410000000-1d963614dd30c1687508

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.19516	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.55318	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.64632	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties