Metabolite ataluren-O-1β-acyl glucuronide

Name

ataluren-O-1β-acyl glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 454.366
Monoisotopic: 454.081243614

Chemical Formula

C₂₂H₁₅FN₂O₈

InChI Key

YFJYBIVXNXINHV-UHFFFAOYSA-N

InChI

InChI=1S/C22H15FN2O8/c23-14-7-2-1-6-12(14)21-24-20(25-33-21)10-4-3-5-11(8-10)22(31)32-19-13(9-26)15(27)16(28)17(29)18(19)30/h1-8,26-30H,9H2

IUPAC Name

2,3,4,5-tetrahydroxy-6-(hydroxymethyl)phenyl 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

SMILES

OCC1=C(O)C(O)=C(O)C(O)=C1OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-7670ea99532c682645f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-0011900000-d8edd61503c387194024
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-0082900000-a572d5632911127fd041
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9383200000-c339e6526f6c83dd9013
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0316900000-e7bafb1fa507727cd5fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1195100000-31b26c98a8181e223978

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.48628	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.88185	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.79439	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties