Metabolite M2, Pentoxifylline external diol

Name

M2, Pentoxifylline external diol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.327
Monoisotopic: 296.14845514

Chemical Formula

C₁₃H₂₀N₄O₄

InChI Key

XMTDKFOBRLKELE-VIFPVBQESA-N

InChI

InChI=1S/C13H20N4O4/c1-15-8-14-11-10(15)12(20)17(13(21)16(11)2)6-4-3-5-9(19)7-18/h8-9,18-19H,3-7H2,1-2H3/t9-/m0/s1

IUPAC Name

1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

CN1C=NC2=C1C(=O)N(CCCC[C@H](O)CO)C(=O)N2C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-bd69a99978e808f2805e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0190000000-503156c259599b030ab6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-3890000000-7ad042add0ca1c34dfc5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bta-0490000000-5fdc79404e30dd00d4ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08g0-5950000000-32ed0bf80b3bade1155c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ktr-2890000000-f54b86899b38abe1acac

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.44742	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.8054	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.63148	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties