CID 86289595

6-linalyl-2-o,3-dimethylflaviolin

Structural Information

Molecular Formula

C₂₂H₂₆O₅

SMILES

CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)C(C)(CCC=C(C)C)C=C)O)OC

InChI

InChI=1S/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3

InChIKey

VOXTWWMONIHUIK-UHFFFAOYSA-N

Compound name

6-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 370.178 Da
Monoisotopic Mass: 5.8
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]+	371.185276	186.1
[M+Na]+	393.167218	194.4
[M-H]-	369.170724	188.3
[M+NH4]+	388.211823	199.2
[M+K]+	409.141158	189.7
[M+H-H2O]+	353.175260	180.6
[M+HCOO]-	415.176201	200.6
[M+CH3COO]-	429.191851	220.1
[M+Na-2H]-	391.152666	184.5
[M]+	370.17745142	190.4
[M]-	370.17854858	190.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.