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]+ 281.13835 163.5
[M+Na]+ 303.12029 169.4
[M-H]- 279.12379 164.3
[M+NH4]+ 298.16489 178.1
[M+K]+ 319.09423 167.5
[M+H-H2O]+ 263.12833 157.8
[M+HCOO]- 325.12927 180.9
[M+CH3COO]- 339.14492 197.3
[M+Na-2H]- 301.10574 164.8
[M]+ 280.13052 166.7
[M]- 280.13162 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.