Metabolite 1-β-hydroxylated Istradefylline (M8)

Name

1-β-hydroxylated Istradefylline (M8)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4198IAF0OH

CAS number

Not Available

Weight

Average: 400.435
Monoisotopic: 400.174669889

Chemical Formula

C₂₀H₂₄N₄O₅

InChI Key

CUDODEWTTVIQNG-VQHVLOKHSA-N

InChI

InChI=1S/C20H24N4O5/c1-5-23-18-17(19(26)24(10-11-25)20(23)27)22(2)16(21-18)9-7-13-6-8-14(28-3)15(12-13)29-4/h6-9,12,25H,5,10-11H2,1-4H3/b9-7+

IUPAC Name

8-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-ethyl-1-(2-hydroxyethyl)-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

[H]\C(=C(\[H])C1=CC(OC)=C(OC)C=C1)C1=NC2=C(N1C)C(=O)N(CCO)C(=O)N2CC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0002900000-c58473a43baa25b5ebba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000t-0019000000-ae925bc30ba71997777d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pvi-0009200000-69c65a3ba4ab70372f7d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000t-0009000000-6ef1aee04680c88c45ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-0069000000-de8a835a402ce91e07e5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0nmr-1019000000-271f406f65a70841e566

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.97249	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.36804	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.30818	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties