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]+ 267.159076 161.8
[M+Na]+ 289.141018 168.8
[M-H]- 265.144524 163.0
[M+NH4]+ 284.185623 177.7
[M+K]+ 305.114958 166.4
[M+H-H2O]+ 249.149060 156.4
[M+HCOO]- 311.150001 179.8
[M+CH3COO]- 325.165651 196.4
[M+Na-2H]- 287.126466 163.6
[M]+ 266.15125142 165.3
[M]- 266.15234858 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

literature stripe

Patent stripe

patents stripe