Metabolite Valdecoxib metabolite M2

Name

Valdecoxib metabolite M2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6M6L09OU0A

CAS number

Not Available

Weight

Average: 330.358
Monoisotopic: 330.067427636

Chemical Formula

C₁₆H₁₄N₂O₄S

InChI Key

ONTHNDYCEKOFIC-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O4S/c1-11-15(16(17-22-11)13-5-3-2-4-6-13)12-7-9-14(10-8-12)23(20,21)18-19/h2-10,18-19H,1H3

IUPAC Name

N-hydroxy-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide

SMILES

CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(=O)(=O)NO

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-0049000000-ad57dee3cd8a61c12793
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-187cc5d6aa85ce10a5b0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0091000000-ade33d9e2a944f9d65a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007k-0090000000-91c541d0a78490a99b3d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2697000000-2d6e0b9bda173fad0d92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-1590000000-efa53fa571223e730141

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.6791066	predicted	DarkChem Lite v0.1.0
[M-H]-	169.0252	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.0608066	predicted	DarkChem Lite v0.1.0
[M+H]+	171.38322	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.9421066	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.18398	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties