Metabolite Valdecoxib metabolite M1

Name

Valdecoxib metabolite M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

T5Q8Y8772I

CAS number

Not Available

Weight

Average: 330.358
Monoisotopic: 330.067427636

Chemical Formula

C₁₆H₁₄N₂O₄S

InChI Key

UJSFKTUZOASIPA-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)

IUPAC Name

4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzene-1-sulfonamide

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0009000000-0930032e59618a7716c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0049000000-a48301adf970ffdc6bd8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0039000000-7268fb84c63532317b9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zgj-1893000000-d5b4bc9e761494d1e23f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-1498000000-5117d38e7854b3280558
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9351000000-194ba186192e0b56f9d5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.0296066	predicted	DarkChem Lite v0.1.0
[M-H]-	175.55943	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.2165066	predicted	DarkChem Lite v0.1.0
[M+H]+	177.91743	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.0969066	predicted	DarkChem Lite v0.1.0
[M+Na]+	185.04662	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties