CID 88118

Gemfibrozil m3

Structural Information

Molecular Formula
C15H20O5
SMILES
CC1=C(C=C(C=C1)C(=O)O)OCCCC(C)(C)C(=O)O
InChI
InChI=1S/C15H20O5/c1-10-5-6-11(13(16)17)9-12(10)20-8-4-7-15(2,3)14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKey
MOMCEAQWBWEIJV-UHFFFAOYSA-N
Compound name
3-(4-carboxy-4-methylpentoxy)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.138346 163.5
[M+Na]+ 303.120288 169.4
[M-H]- 279.123794 164.3
[M+NH4]+ 298.164893 178.1
[M+K]+ 319.094228 167.5
[M+H-H2O]+ 263.128330 157.8
[M+HCOO]- 325.129271 180.9
[M+CH3COO]- 339.144921 197.3
[M+Na-2H]- 301.105736 164.8
[M]+ 280.13052142 166.7
[M]- 280.13161858 166.7
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.