Metabolite Gemfibrozil M1 Metabolite

Name

Gemfibrozil M1 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3XR748SU0W

CAS number

Not Available

Weight

Average: 266.337
Monoisotopic: 266.151809188

Chemical Formula

C₁₅H₂₂O₄

InChI Key

QTBNDWGXAYVPOX-UHFFFAOYSA-N

InChI

InChI=1S/C15H22O4/c1-11-5-6-12(10-16)9-13(11)19-8-4-7-15(2,3)14(17)18/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,17,18)

IUPAC Name

5-[5-(hydroxymethyl)-2-methylphenoxy]-2,2-dimethylpentanoic acid

SMILES

CC1=C(OCCCC(C)(C)C(O)=O)C=C(CO)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0092-9820000000-6cf9154587cc3dfea84e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-2940000000-558398c30a1fe333c64f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-904038e30f2b0b8ca591
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0c0s-6910000000-ade85d928774588062ac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0aor-0900000000-f5ad0eaea3ab4d091728
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0603-3900000000-a58de2cbf36cd33ad1c1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.7679602	predicted	DarkChem Lite v0.1.0
[M-H]-	167.1786	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.8912602	predicted	DarkChem Lite v0.1.0
[M+H]+	169.5366	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.1246602	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.62975	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties