CID 45039339

Gemfibrozil_met005

Structural Information

Molecular Formula
C21H30O9
SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)
InChIKey
CJMNXSKEVNPQOK-UHFFFAOYSA-N
Compound name
6-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.189 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19628 197.3
[M+Na]+ 449.17822 200.4
[M-H]- 425.18172 198.8
[M+NH4]+ 444.22282 203.2
[M+K]+ 465.15216 200.6
[M+H-H2O]+ 409.18626 190.2
[M+HCOO]- 471.18720 206.3
[M+CH3COO]- 485.20285 222.8
[M+Na-2H]- 447.16367 194.0
[M]+ 426.18845 200.3
[M]- 426.18955 200.3
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

No patent data available for this compound.