CID 134864158

Chebi:197420

Structural Information

Molecular Formula

C₁₆H₂₀O₅

SMILES

C/C=C/CCCCC/C=C/C1=C(C(=O)OC1=O)CC(=O)O

InChI

InChI=1S/C16H20O5/c1-2-3-4-5-6-7-8-9-10-12-13(11-14(17)18)16(20)21-15(12)19/h2-3,9-10H,4-8,11H2,1H3,(H,17,18)/b3-2+,10-9+

InChIKey

LIFIIRLVOKVXIZ-SCIPBJTFSA-N

Compound name

2-[4-[(1E,8E)-deca-1,8-dienyl]-2,5-dioxofuran-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.13107 Da
Monoisotopic Mass: 3.2
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]+	293.138346	168.0
[M+Na]+	315.120288	174.6
[M-H]-	291.123794	170.3
[M+NH4]+	310.164893	183.5
[M+K]+	331.094228	171.4
[M+H-H2O]+	275.128330	162.4
[M+HCOO]-	337.129271	188.0
[M+CH3COO]-	351.144921	199.5
[M+Na-2H]-	313.105736	166.9
[M]+	292.13052142	172.5
[M]-	292.13161858	172.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.