Metabolite 3’,4’-O-didemethyl Istradefylline (M3)

Name

3’,4’-O-didemethyl Istradefylline (M3)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 356.382
Monoisotopic: 356.14845514

Chemical Formula

C₁₈H₂₀N₄O₄

InChI Key

GFRYELUTTBEJFS-VQHVLOKHSA-N

InChI

InChI=1S/C18H20N4O4/c1-4-21-16-15(17(25)22(5-2)18(21)26)20(3)14(19-16)9-7-11-6-8-12(23)13(24)10-11/h6-10,23-24H,4-5H2,1-3H3/b9-7+

IUPAC Name

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

SMILES

[H]\C(=C(\[H])C1=CC(O)=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	splash10-0a4i-0009000000-6d4949c07d487be6cf0a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0019000000-c91381d857a18b0934e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-0c6f6ec3ab3d4b0bd124
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3039000000-ec2a575574392aa89dcf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p2-0094000000-5eff09633f318946b04b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0c00-3395000000-9b520fc591215c548ba4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.37074	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.76631	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.67883	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties