Metabolite Lumiracoxib metabolite M4/M6

Name

Lumiracoxib metabolite M4/M6

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 401.751
Monoisotopic: 400.977228249

Chemical Formula

C₁₅H₉ClFNO₇S

InChI Key

YMUCSRFAMQITFI-UHFFFAOYSA-N

InChI

InChI=1S/C15H9ClFNO7S/c16-10-5-9(25-26(22,23)24)6-11(17)14(10)18-12-2-1-7(15(20)21)3-8(12)4-13(18)19/h1-3,5-6H,4H2,(H,20,21)(H,22,23,24)

IUPAC Name

1-[2-chloro-6-fluoro-4-(sulfooxy)phenyl]-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(OS(O)(=O)=O)C=C1F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0004900000-21c2a6929c1c354225b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-6acd1a576161e82a366c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0009400000-8869126acb0720094cd4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0009000000-adfde00b5af9bc00ab9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-1139000000-b3c709d693ad54e8c68d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-eff8f7a49fff4de32347

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.80423	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.16222	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.726	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties