CID 53394027

573951-20-9

Structural Information

Molecular Formula

C₂₀H₃₀O₃

SMILES

CCCCCC=CC=C1C=CC(=O)C1CCCCCCC(=O)O

InChI

InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)

InChIKey

LDOCIRJMPUHXRM-UHFFFAOYSA-N

Compound name

7-(2-oct-2-enylidene-5-oxocyclopent-3-en-1-yl)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 318.21948 Da
Monoisotopic Mass: 5.4
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]+	319.226756	182.9
[M+Na]+	341.208698	186.8
[M-H]-	317.212204	183.5
[M+NH4]+	336.253303	198.6
[M+K]+	357.182638	181.2
[M+H-H2O]+	301.216740	176.4
[M+HCOO]-	363.217681	201.9
[M+CH3COO]-	377.233331	206.7
[M+Na-2H]-	339.194146	179.1
[M]+	318.21893142	185.7
[M]-	318.22002858	185.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.