Metabolite Dihydro-5-hydroxyrofecoxib

Name

Dihydro-5-hydroxyrofecoxib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

17F88C8TJZ

CAS number

Not Available

Weight

Average: 332.371
Monoisotopic: 332.071844312

Chemical Formula

C₁₇H₁₆O₅S

InChI Key

KETRNDQFHQCNAX-UHFFFAOYSA-N

InChI

InChI=1S/C17H16O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,14-15,17,19H,1H3

IUPAC Name

5-hydroxy-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C1C(O)OC(=O)C1C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9551000000-31e18323c241c06f25ec
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0019000000-1c2bf8fe9d978b075516
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0089000000-4b1acbef77dcdbe62000
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0api-0279000000-a0d6fae821c7cff43f35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-1159000000-30f1c9ea4d4c75f89a2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-3951000000-568b3f760d7cbf7d9af5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-4591000000-f39df9693e4e3a4253a7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.37589	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.73389	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.84665	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties