CID 3463

Gemfibrozil

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
InChI
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKey
HEMJJKBWTPKOJG-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2178
References

51845
Patents

250.15689 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 159.0
[M+Na]+ 273.146108 165.6
[M-H]- 249.149614 161.2
[M+NH4]+ 268.190713 176.0
[M+K]+ 289.120048 163.4
[M+H-H2O]+ 233.154150 153.3
[M+HCOO]- 295.155091 178.4
[M+CH3COO]- 309.170741 195.5
[M+Na-2H]- 271.131556 161.8
[M]+ 250.15634142 162.5
[M]- 250.15743858 162.5
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