Metabolite Valdecoxib metabolite M9

Name

Valdecoxib metabolite M9

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LQM255TK1N

CAS number

Not Available

Weight

Average: 330.358
Monoisotopic: 330.067427636

Chemical Formula

C₁₆H₁₄N₂O₄S

InChI Key

IAVWHASLRCBDDK-UHFFFAOYSA-N

InChI

InChI=1S/C16H14N2O4S/c1-10-15(11-5-7-14(8-6-11)23(17,20)21)16(18-22-10)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H2,17,20,21)

IUPAC Name

4-[3-(3-hydroxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzene-1-sulfonamide

SMILES

CC1=C(C(=NO1)C1=CC(O)=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-46f0ecb8a34dfa44acf9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-0059000000-136aef3cbd57ed2accde
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-974134f6d5f108cd1791
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-ee1ebb13d7b7d344f51a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-11c0-1490000000-04bb6efeb4bacb69450c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-9141000000-4d84bfaa5f2997e1d101

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.90213	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.26013	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.89006	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties