20-o-beta-d-sulfate-7-o-beta-glucuronide (C30H28O19S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1C3C(C(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)OC(C(O2)CO)C6=CC(=C(C=C6)OS(=O)(=O)O)O

InChI

InChI=1S/C30H28O19S/c31-9-19-26(10-1-3-15(13(32)5-10)49-50(41,42)43)46-17-6-11(2-4-16(17)45-19)27-23(36)21(34)20-14(33)7-12(8-18(20)47-27)44-30-25(38)22(35)24(37)28(48-30)29(39)40/h1-8,19,22-28,30-33,35-38H,9H2,(H,39,40)(H,41,42,43)

InChIKey

ZGHSPTBAEYSOQK-UHFFFAOYSA-N

Compound name

6-[[3,5-dihydroxy-2-[2-(hydroxymethyl)-3-(3-hydroxy-4-sulfooxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-oxo-2,3-dihydrochromen-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]+	725.101816	255.2
[M+Na]+	747.083758	259.1
[M-H]-	723.087264	253.0
[M+NH4]+	742.128363	257.5
[M+K]+	763.057698	254.8
[M+H-H2O]+	707.091800	250.7
[M+HCOO]-	769.092741	258.9
[M+CH3COO]-	783.108391	262.5
[M+Na-2H]-	745.069206	277.6
[M]+	724.09399142	270.5
[M]-	724.09508858	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.101816

255.2

[M+Na]+

747.083758

259.1

[M-H]-

723.087264

253.0

[M+NH4]+

742.128363

257.5

[M+K]+

763.057698

254.8

[M+H-H2O]+

707.091800

250.7

[M+HCOO]-

769.092741

258.9

[M+CH3COO]-

783.108391

262.5

[M+Na-2H]-

745.069206

277.6

[M]+

724.09399142

270.5

[M]-

724.09508858

270.5

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

20-o-beta-d-sulfate-7-o-beta-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe