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]+ 215.12779 149.1
[M+Na]+ 237.10973 154.6
[M-H]- 213.11323 151.6
[M+NH4]+ 232.15433 167.5
[M+K]+ 253.08367 155.0
[M+H-H2O]+ 197.11777 144.4
[M+HCOO]- 259.11871 166.5
[M+CH3COO]- 273.13436 187.1
[M+Na-2H]- 235.09518 147.7
[M]+ 214.11996 149.5
[M]- 214.12106 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.