PubChemLite - 3,5-dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide (C24H22O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)OC

InChI

InChI=1S/C24H22O14/c1-32-9-4-3-8(5-10(9)33-2)19-21(37-24-18(29)16(27)17(28)22(38-24)23(30)31)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)

InChIKey

MRRDNEKQNDQHAF-UHFFFAOYSA-N

Compound name

6-[[6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

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]+	535.10823	229.7
[M+Na]+	557.09017	232.3
[M-H]-	533.09367	226.9
[M+NH4]+	552.13477	231.4
[M+K]+	573.06411	232.9
[M+H-H2O]+	517.09821	208.9
[M+HCOO]-	579.09915	233.4
[M+CH3COO]-	593.11480	245.6
[M+Na-2H]-	555.07562	247.7
[M]+	534.10040	239.9
[M]-	534.10150	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.10823

229.7

[M+Na]+

557.09017

232.3

[M-H]-

533.09367

226.9

[M+NH4]+

552.13477

231.4

[M+K]+

573.06411

232.9

[M+H-H2O]+

517.09821

208.9

[M+HCOO]-

579.09915

233.4

[M+CH3COO]-

593.11480

245.6

[M+Na-2H]-

555.07562

247.7

[M]+

534.10040

239.9

[M]-

534.10150

239.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3,5-dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe