Metabolite Rofecoxib-threo-3,4-dihydrohydroxy acid

Name

Rofecoxib-threo-3,4-dihydrohydroxy acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N7Q5T51WVF

CAS number

326604-36-8

Weight

Average: 334.39
Monoisotopic: 334.087494854

Chemical Formula

C₁₇H₁₈O₅S

InChI Key

BBBDYOCLJIKLKC-HZPDHXFCSA-N

InChI

InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16-/m1/s1

IUPAC Name

(2S,3S)-4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid

SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CO)[C@H](C(O)=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00rj-0196000000-bd5fbd6c6f72b52e63d4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05fr-0090000000-9d336ff842a3340b38c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-7cb41df53c6fb4330dd7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-0693000000-eac990d5e1430501ba9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1090000000-2ad0d45443447bf55422
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3490000000-e44712926a8815535628

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.44475	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.80275	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.26636	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties