Metabolite 4'-O-monodesmethyl istradefylline (M1)

Name

4'-O-monodesmethyl istradefylline (M1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

I2P9NA76OG

CAS number

Not Available

Weight

Average: 370.409
Monoisotopic: 370.164105204

Chemical Formula

C₁₉H₂₂N₄O₄

InChI Key

OHGCYFOMTIEDMR-CSKARUKUSA-N

InChI

InChI=1S/C19H22N4O4/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)15(20-17)10-8-12-7-9-13(24)14(11-12)27-4/h7-11,24H,5-6H2,1-4H3/b10-8+

IUPAC Name

1,3-diethyl-8-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0009000000-b14ff5c1e4582a11ff95
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-f42cadf639fdf7e7d3d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-1029000000-ac8472ec7d9d2bf8c4fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0009000000-17ba2c3f15bfb675a2b2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fi0-0279000000-12078130eb91c9a03496
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-3389000000-f8884a9182bd8769a1fd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.2393	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.63487	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.58244	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties