Metabolite cis-Dihydrorofecoxib

Name

cis-Dihydrorofecoxib

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2VL6DH29WP

CAS number

Not Available

Weight

Average: 316.372
Monoisotopic: 316.07692969

Chemical Formula

C₁₇H₁₆O₄S

InChI Key

PHCFUFKRCHEUTJ-CVEARBPZSA-N

InChI

InChI=1S/C17H16O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1

IUPAC Name

(3R,4S)-4-(4-methanesulfonylphenyl)-3-phenyloxolan-2-one

SMILES

[H][C@@]1(COC(=O)[C@@]1([H])C1=CC=CC=C1)C1=CC=C(C=C1)S(C)(=O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-6b20652f14b76b6d4c78
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-4b766d63bcf3e97e31cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xu-1393000000-2c50bf7cfa367847ddeb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1019000000-f6647051020aafa7e86f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fvi-3960000000-80623a4018d7dd8748af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9540000000-0a4c0d844106b5855fec

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.51279	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.90837	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.30579	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties