CID 23501951

Dibutyloctyl malate

Structural Information

Molecular Formula

C₂₀H₃₈O₅

SMILES

CCCCCCCC(CCCC)(CCCC)OC(=O)C(CC(=O)O)O

InChI

InChI=1S/C20H38O5/c1-4-7-10-11-12-15-20(13-8-5-2,14-9-6-3)25-19(24)17(21)16-18(22)23/h17,21H,4-16H2,1-3H3,(H,22,23)

InChIKey

HCLVXVIAGDXHTL-UHFFFAOYSA-N

Compound name

4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 117
Patents: 358.2719 Da
Monoisotopic Mass: 5.9
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]+	359.279176	195.2
[M+Na]+	381.261118	195.9
[M-H]-	357.264624	190.4
[M+NH4]+	376.305723	194.6
[M+K]+	397.235058	193.6
[M+H-H2O]+	341.269160	188.9
[M+HCOO]-	403.270101	200.4
[M+CH3COO]-	417.285751	214.2
[M+Na-2H]-	379.246566	191.3
[M]+	358.27135142	201.3
[M]-	358.27244858	201.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe