Metabolite Lumiracoxib metabolite M8

Name

Lumiracoxib metabolite M8

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

JI2MD54A2N

CAS number

Not Available

Weight

Average: 321.688
Monoisotopic: 321.020413693

Chemical Formula

C₁₅H₉ClFNO₄

InChI Key

LFXDWINKKUWAOT-UHFFFAOYSA-N

InChI

InChI=1S/C15H9ClFNO4/c16-10-5-9(19)6-11(17)14(10)18-12-2-1-7(15(21)22)3-8(12)4-13(18)20/h1-3,5-6,19H,4H2,(H,21,22)

IUPAC Name

1-(2-chloro-6-fluoro-4-hydroxyphenyl)-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

SMILES

OC(=O)C1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(O)C=C1F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-011ab6e0ac276efd6c07
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-e0a87a999ae8b019b383
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0009000000-7c7dd511a258120f8eed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0096000000-6380008321f7ec4cd41f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0496000000-0410be827e8bc37a24a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1940000000-568410538b2d34587641

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.33235	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.69034	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.29352	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties