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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 162.7
[M+Na]+ 289.14102 168.7
[M-H]- 265.14452 163.5
[M+NH4]+ 284.18562 178.2
[M+K]+ 305.11496 166.3
[M+H-H2O]+ 249.14906 157.0
[M+HCOO]- 311.15000 180.7
[M+CH3COO]- 325.16565 195.1
[M+Na-2H]- 287.12647 165.1
[M]+ 266.15125 165.8
[M]- 266.15235 165.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.