CID 131751113

2-carboxy-5,7-dimethyl-4-octanolide

Structural Information

Molecular Formula
C11H18O4
SMILES
CC(C)CC(C)C1CC(C(=O)O1)C(=O)O
InChI
InChI=1S/C11H18O4/c1-6(2)4-7(3)9-5-8(10(12)13)11(14)15-9/h6-9H,4-5H2,1-3H3,(H,12,13)
InChIKey
FEFSWWMYJINUMK-UHFFFAOYSA-N
Compound name
5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.127786 149.1
[M+Na]+ 237.109728 154.6
[M-H]- 213.113234 151.6
[M+NH4]+ 232.154333 167.5
[M+K]+ 253.083668 155.0
[M+H-H2O]+ 197.117770 144.4
[M+HCOO]- 259.118711 166.5
[M+CH3COO]- 273.134361 187.1
[M+Na-2H]- 235.095176 147.7
[M]+ 214.11996142 149.5
[M]- 214.12105858 149.5
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.