CID 6246154

Coronaric acid

Structural Information

Molecular Formula

C₁₈H₃₂O₃

SMILES

CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)O

InChI

InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-

InChIKey

FBUKMFOXMZRGRB-YFHOEESVSA-N

Compound name

8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 45
References: 611
Patents: 296.23514 Da
Monoisotopic Mass: 5.6
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]+	297.24242	175.4
[M+Na]+	319.22436	180.7
[M-H]-	295.22786	177.8
[M+NH4]+	314.26896	184.6
[M+K]+	335.19830	176.7
[M+H-H2O]+	279.23240	168.0
[M+HCOO]-	341.23334	193.4
[M+CH3COO]-	355.24899	206.7
[M+Na-2H]-	317.20981	175.8
[M]+	296.23459	183.7
[M]-	296.23569	183.7

Literature stripe

literature stripe

Patent stripe

patents stripe