CID 3015293

Glyceryl adipate

Structural Information

Molecular Formula

C₉H₁₆O₆

SMILES

C(CCC(=O)OCC(CO)O)CC(=O)O

InChI

InChI=1S/C9H16O6/c10-5-7(11)6-15-9(14)4-2-1-3-8(12)13/h7,10-11H,1-6H2,(H,12,13)

InChIKey

MBAGLYAOSZAUFG-UHFFFAOYSA-N

Compound name

6-(2,3-dihydroxypropoxy)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 495
Patents: 220.09468 Da
Monoisotopic Mass: -0.9
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]+	221.10196	149.1
[M+Na]+	243.08390	153.4
[M-H]-	219.08740	144.6
[M+NH4]+	238.12850	164.9
[M+K]+	259.05784	152.9
[M+H-H2O]+	203.09194	143.8
[M+HCOO]-	265.09288	166.1
[M+CH3COO]-	279.10853	180.9
[M+Na-2H]-	241.06935	149.3
[M]+	220.09413	151.0
[M]-	220.09523	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe