Metabolite 1-beta-hydroxy-4'-O-demethyl Istradefylline (M2)

Name

1-beta-hydroxy-4'-O-demethyl Istradefylline (M2)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 386.408
Monoisotopic: 386.159019824

Chemical Formula

C₁₉H₂₂N₄O₅

InChI Key

NGINERUDNWGTNT-SOFGYWHQSA-N

InChI

InChI=1S/C19H22N4O5/c1-4-22-17-16(18(26)23(9-10-24)19(22)27)21(2)15(20-17)8-6-12-5-7-13(25)14(11-12)28-3/h5-8,11,24-25H,4,9-10H2,1-3H3/b8-6+

IUPAC Name

3-ethyl-8-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)-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(CCO)C(=O)N2CC

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0009000000-21fe5467a8910f084f39
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-0019000000-e16b3dc90acd29e680d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0009000000-e1db3f7c7bfa6c639784
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-0049000000-70ad3bb15748927650b6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-1019000000-306a2ee52b3494017c11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2029000000-c0dc9c6621f58cb50d65

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.21124	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.60683	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.51935	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties