CID 71373063

Gemfibrozil metabolite m1

Structural Information

Molecular Formula

C₁₅H₂₂O₄

SMILES

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

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)

InChIKey

QTBNDWGXAYVPOX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 266.1518 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.159076	162.7
[M+Na]+	289.141018	168.7
[M-H]-	265.144524	163.5
[M+NH4]+	284.185623	178.2
[M+K]+	305.114958	166.3
[M+H-H2O]+	249.149060	157.0
[M+HCOO]-	311.150001	180.7
[M+CH3COO]-	325.165651	195.1
[M+Na-2H]-	287.126466	165.1
[M]+	266.15125142	165.8
[M]-	266.15234858	165.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.