CID 10445630

Gemfibrozil metabolite m2

Structural Information

Molecular Formula
C15H22O4
SMILES
CC1=CC(=C(C=C1OCCCC(C)(C)C(=O)O)C)O
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)
InChIKey
VJICDPYDJADQNH-UHFFFAOYSA-N
Compound name
5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

266.1518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 161.8
[M+Na]+ 289.14102 168.8
[M-H]- 265.14452 163.0
[M+NH4]+ 284.18562 177.7
[M+K]+ 305.11496 166.4
[M+H-H2O]+ 249.14906 156.4
[M+HCOO]- 311.15000 179.8
[M+CH3COO]- 325.16565 196.4
[M+Na-2H]- 287.12647 163.6
[M]+ 266.15125 165.3
[M]- 266.15235 165.3
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.