CID 86289597

7-o-geranyl-2-o,3-dimethylflaviolin

Structural Information

Molecular Formula

C₂₂H₂₆O₅

SMILES

CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)OC/C=C(\C)/CCC=C(C)C)O)OC

InChI

InChI=1S/C22H26O5/c1-13(2)7-6-8-14(3)9-10-27-16-11-17-19(18(23)12-16)20(24)15(4)22(26-5)21(17)25/h7,9,11-12,23H,6,8,10H2,1-5H3/b14-9+

InChIKey

JSICQLYEVMVRNL-NTEUORMPSA-N

Compound name

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxy-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: 5.5
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	186.7
[M+Na]+	393.167218	194.0
[M-H]-	369.170724	189.7
[M+NH4]+	388.211823	200.1
[M+K]+	409.141158	189.8
[M+H-H2O]+	353.175260	180.0
[M+HCOO]-	415.176201	203.4
[M+CH3COO]-	429.191851	220.7
[M+Na-2H]-	391.152666	183.8
[M]+	370.17745142	192.1
[M]-	370.17854858	192.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.