Metabolite 4'-Hydroxy-5-carboxylumiracoxib (M5)

Name

4'-Hydroxy-5-carboxylumiracoxib (M5)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

59DRA6N0F0

CAS number

Not Available

Weight

Average: 339.703
Monoisotopic: 339.030978379

Chemical Formula

C₁₅H₁₁ClFNO₅

InChI Key

MNDQIDSPYXYALX-UHFFFAOYSA-N

InChI

InChI=1S/C15H11ClFNO5/c16-10-5-9(19)6-11(17)14(10)18-12-2-1-7(15(22)23)3-8(12)4-13(20)21/h1-3,5-6,18-19H,4H2,(H,20,21)(H,22,23)

IUPAC Name

3-(carboxymethyl)-4-[(2-chloro-6-fluoro-4-hydroxyphenyl)amino]benzoic acid

SMILES

OC(=O)CC1=CC(=CC=C1NC1=C(Cl)C=C(O)C=C1F)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0009000000-422a82c36527cd51978c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0089000000-d3d85f79f787b2c9dec7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0049000000-9f33c5af439818e92e6b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006w-0090000000-909737137826ceb80942
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fbi-0190000000-fec53d8d8bc56c400123
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-ecffdb5d57f3943d0df7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.83502	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.19302	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.28615	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties