CID 20259994

Schembl890783

Structural Information

Molecular Formula

C₁₅H₂₀O₈

SMILES

CC(=C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)CCC(=O)O

InChI

InChI=1S/C15H20O8/c1-9(2)14(19)21-7-11(8-22-15(20)10(3)4)23-13(18)6-5-12(16)17/h11H,1,3,5-8H2,2,4H3,(H,16,17)

InChIKey

WKGDOIQSWLWPSW-UHFFFAOYSA-N

Compound name

4-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxy]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 328.1158 Da
Monoisotopic Mass: 1.3
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]+	329.123076	171.3
[M+Na]+	351.105018	174.4
[M-H]-	327.108524	183.5
[M+NH4]+	346.149623	191.5
[M+K]+	367.078958	175.3
[M+H-H2O]+	311.113060	165.5
[M+HCOO]-	373.114001	183.2
[M+CH3COO]-	387.129651	207.0
[M+Na-2H]-	349.090466	165.7
[M]+	328.11525142	180.3
[M]-	328.11634858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe