Metabolite Gemfibrozil M2 Metabolite

Name

Gemfibrozil M2 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Q78ZH02Q2F

CAS number

Not Available

Weight

Average: 266.337
Monoisotopic: 266.151809188

Chemical Formula

C₁₅H₂₂O₄

InChI Key

VJICDPYDJADQNH-UHFFFAOYSA-N

InChI

InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

IUPAC Name

5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

SMILES

CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00oa-9840000000-df03c97ae1e4d828938b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-2980000000-ea626882eee09202d1ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3910000000-8f9c7c6924f60baa9d05
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00mt-4900000000-efb09718cef59f8a45cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-5900000000-2ff56052ad0b12545436
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052e-9400000000-3137031f3c15447e6494

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.3435602	predicted	DarkChem Lite v0.1.0
[M-H]-	162.64517	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.4675602	predicted	DarkChem Lite v0.1.0
[M+H]+	165.00317	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.3062602	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.09633	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties