CID 42608126

Agecorynin b

Structural Information

Molecular Formula

C₂₁H₂₂O₉

SMILES

COC1=CC(=CC2=C1OCO2)C3CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC

InChI

InChI=1S/C21H22O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-7,12H,8-9H2,1-5H3

InChIKey

PKKWZACWYPOGSA-UHFFFAOYSA-N

Compound name

5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 418.12637 Da
Monoisotopic Mass: 2.6
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]+	419.133646	193.9
[M+Na]+	441.115588	203.1
[M-H]-	417.119094	205.3
[M+NH4]+	436.160193	204.4
[M+K]+	457.089528	205.9
[M+H-H2O]+	401.123630	186.8
[M+HCOO]-	463.124571	210.3
[M+CH3COO]-	477.140221	229.2
[M+Na-2H]-	439.101036	196.2
[M]+	418.12582142	206.6
[M]-	418.12691858	206.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.