CID 21502771

Dibutanoylglycerol

Structural Information

Molecular Formula

C₁₁H₂₀O₅

SMILES

CCCC(=O)C(C(C(C(=O)CCC)O)O)O

InChI

InChI=1S/C11H20O5/c1-3-5-7(12)9(14)11(16)10(15)8(13)6-4-2/h9-11,14-16H,3-6H2,1-2H3

InChIKey

ILCREESBJWEYAD-UHFFFAOYSA-N

Compound name

5,6,7-trihydroxyundecane-4,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.13107 Da
Monoisotopic Mass: -0.5
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	155.8
[M+Na]+	255.120288	158.9
[M-H]-	231.123794	151.1
[M+NH4]+	250.164893	171.0
[M+K]+	271.094228	158.5
[M+H-H2O]+	215.128330	150.7
[M+HCOO]-	277.129271	170.0
[M+CH3COO]-	291.144921	187.4
[M+Na-2H]-	253.105736	152.4
[M]+	232.13052142	155.8
[M]-	232.13161858	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe