CID 112408

70247-79-9

Structural Information

Molecular Formula

C₁₁H₂₀O₅

SMILES

CC(C)(CO)COC(=O)CCCCC(=O)O

InChI

InChI=1S/C11H20O5/c1-11(2,7-12)8-16-10(15)6-4-3-5-9(13)14/h12H,3-8H2,1-2H3,(H,13,14)

InChIKey

UEGQJTSGVSBXCN-UHFFFAOYSA-N

Compound name

6-(3-hydroxy-2,2-dimethylpropoxy)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1886
Patents: 232.13107 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.138346	154.4
[M+Na]+	255.120288	159.2
[M-H]-	231.123794	151.4
[M+NH4]+	250.164893	170.9
[M+K]+	271.094228	158.5
[M+H-H2O]+	215.128330	149.7
[M+HCOO]-	277.129271	171.7
[M+CH3COO]-	291.144921	186.6
[M+Na-2H]-	253.105736	156.4
[M]+	232.13052142	157.8
[M]-	232.13161858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe