CID 91721121

Methyl [8]-shogaol

Structural Information

Molecular Formula

C₂₀H₃₀O₃

SMILES

CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+

InChIKey

ZNOLGYFCFIVHQI-ZHACJKMWSA-N

Compound name

(E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 318.21948 Da
Monoisotopic Mass: 5.3
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]+	319.226756	180.8
[M+Na]+	341.208698	185.6
[M-H]-	317.212204	183.2
[M+NH4]+	336.253303	195.6
[M+K]+	357.182638	181.9
[M+H-H2O]+	301.216740	173.2
[M+HCOO]-	363.217681	201.7
[M+CH3COO]-	377.233331	211.2
[M+Na-2H]-	339.194146	180.5
[M]+	318.21893142	187.7
[M]-	318.22002858	187.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.