20-o-beta-d-glucuronide-7-o-beta-glucuronide (C36H36O22)

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)OC7C(C(C(C(O7)C(=O)O)O)O)O)O

InChI

InChI=1S/C36H36O22/c37-9-19-29(10-1-3-15(13(38)5-10)56-36-28(47)23(42)26(45)32(58-36)34(50)51)54-17-6-11(2-4-16(17)53-19)30-24(43)21(40)20-14(39)7-12(8-18(20)55-30)52-35-27(46)22(41)25(44)31(57-35)33(48)49/h1-8,19,22-32,35-39,41-47H,9H2,(H,48,49)(H,50,51)

InChIKey

KURFZOOBHPSEIB-UHFFFAOYSA-N

Compound name

6-[4-[6-[7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-hydroxyphenoxy]-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]+	821.177076	271.8
[M+Na]+	843.159018	273.4
[M-H]-	819.162524	269.8
[M+NH4]+	838.203623	273.6
[M+K]+	859.132958	272.2
[M+H-H2O]+	803.167060	270.2
[M+HCOO]-	865.168001	274.7
[M+CH3COO]-	879.183651	277.8
[M+Na-2H]-	841.144466	298.3
[M]+	820.16925142	285.0
[M]-	820.17034858	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.177076

271.8

[M+Na]+

843.159018

273.4

[M-H]-

819.162524

269.8

[M+NH4]+

838.203623

273.6

[M+K]+

859.132958

272.2

[M+H-H2O]+

803.167060

270.2

[M+HCOO]-

865.168001

274.7

[M+CH3COO]-

879.183651

277.8

[M+Na-2H]-

841.144466

298.3

[M]+

820.16925142

285.0

[M]-

820.17034858

285.0

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-glucuronide-7-o-beta-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe