CID 5317592

Gingerenone b

Structural Information

Molecular Formula

C₂₂H₂₆O₆

SMILES

COC1=CC(=CC(=C1O)OC)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)8-10-17(23)7-5-4-6-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+

InChIKey

BGYDJLLXKGVQBP-FNORWQNLSA-N

Compound name

(E)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 386.17294 Da
Monoisotopic Mass: 3.7
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]+	387.180216	191.9
[M+Na]+	409.162158	198.2
[M-H]-	385.165664	195.9
[M+NH4]+	404.206763	202.4
[M+K]+	425.136098	194.3
[M+H-H2O]+	369.170200	183.4
[M+HCOO]-	431.171141	211.0
[M+CH3COO]-	445.186791	218.2
[M+Na-2H]-	407.147606	190.3
[M]+	386.17239142	198.5
[M]-	386.17348858	198.5

Literature stripe

literature stripe

Patent stripe

patents stripe