Metabolite Valdecoxib metabolite M4

Name

Valdecoxib metabolite M4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

UB88KM8FLZ

CAS number

Not Available

Weight

Average: 344.342
Monoisotopic: 344.046692194

Chemical Formula

C₁₆H₁₂N₂O₅S

InChI Key

AEAVMNLZENBJSN-UHFFFAOYSA-N

InChI

InChI=1S/C16H12N2O5S/c17-24(21,22)12-8-6-10(7-9-12)13-14(11-4-2-1-3-5-11)18-23-15(13)16(19)20/h1-9H,(H,19,20)(H2,17,21,22)

IUPAC Name

3-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazole-5-carboxylic acid

SMILES

NS(=O)(=O)C1=CC=C(C=C1)C1=C(ON=C1C1=CC=CC=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-1f7b6b74e599e7963e54
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0091000000-66417410d54e2b7fa746
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0029000000-50079855d070d9ac46a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0091000000-cc51be9f79829eaecc71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ul1-0980000000-f94acc280d20e86ec6b0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-0090000000-606063f47fa64c8dc19b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.7883732	predicted	DarkChem Lite v0.1.0
[M-H]-	166.83224	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.4452732	predicted	DarkChem Lite v0.1.0
[M+H]+	169.19026	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.5201732	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.73471	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties