PubChemLite - 3,3',5-trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide (C23H20O14)

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)O

InChI

InChI=1S/C23H20O14/c1-32-9-3-2-7(4-8(9)24)18-20(36-23-17(29)15(27)16(28)21(37-23)22(30)31)14(26)12-10(35-18)5-11-19(13(12)25)34-6-33-11/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)

InChIKey

ZPQIJJKOFIOFNV-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]oxane-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]+	521.09258	225.9
[M+Na]+	543.07452	228.5
[M-H]-	519.07802	223.0
[M+NH4]+	538.11912	227.7
[M+K]+	559.04846	229.9
[M+H-H2O]+	503.08256	220.2
[M+HCOO]-	565.08350	229.7
[M+CH3COO]-	579.09915	233.9
[M+Na-2H]-	541.05997	244.0
[M]+	520.08475	236.1
[M]-	520.08585	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.09258

225.9

[M+Na]+

543.07452

228.5

[M-H]-

519.07802

223.0

[M+NH4]+

538.11912

227.7

[M+K]+

559.04846

229.9

[M+H-H2O]+

503.08256

220.2

[M+HCOO]-

565.08350

229.7

[M+CH3COO]-

579.09915

233.9

[M+Na-2H]-

541.05997

244.0

[M]+

520.08475

236.1

[M]-

520.08585

236.1

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

3,3',5-trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe