CID 3083783

Pedunculin

Structural Information

Molecular Formula

C₁₈H₁₆O₇

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O

InChI

InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)18(24-3)15(21)16(13)25-12/h4-8,20-21H,1-3H3

InChIKey

ZNLSNAZJVYNXLN-UHFFFAOYSA-N

Compound name

5,8-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 8
Patents: 344.0896 Da
Monoisotopic Mass: 2.9
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]+	345.096876	175.2
[M+Na]+	367.078818	186.2
[M-H]-	343.082324	182.7
[M+NH4]+	362.123423	187.6
[M+K]+	383.052758	184.8
[M+H-H2O]+	327.086860	167.0
[M+HCOO]-	389.087801	195.3
[M+CH3COO]-	403.103451	210.3
[M+Na-2H]-	365.064266	179.6
[M]+	344.08905142	183.6
[M]-	344.09014858	183.6

Literature stripe

literature stripe

Patent stripe

patents stripe