20-o-beta-d-glucuronide (C30H28O16)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1C3C(C(=O)C4=C(C=C(C=C4O3)O)O)O)OC(C(O2)CO)C5=CC(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O

InChI

InChI=1S/C30H28O16/c31-9-19-26(10-1-3-15(13(33)5-10)45-30-25(39)22(36)24(38)28(46-30)29(40)41)43-17-6-11(2-4-16(17)42-19)27-23(37)21(35)20-14(34)7-12(32)8-18(20)44-27/h1-8,19,22-28,30-34,36-39H,9H2,(H,40,41)

InChIKey

FYPWZRTXNHIHJY-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[2-hydroxy-4-[2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]phenoxy]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]+	645.145036	244.0
[M+Na]+	667.126978	246.7
[M-H]-	643.130484	240.1
[M+NH4]+	662.171583	245.6
[M+K]+	683.100918	244.5
[M+H-H2O]+	627.135020	238.6
[M+HCOO]-	689.135961	247.3
[M+CH3COO]-	703.151611	251.1
[M+Na-2H]-	665.112426	267.7
[M]+	644.13721142	257.1
[M]-	644.13830858	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.145036

244.0

[M+Na]+

667.126978

246.7

[M-H]-

643.130484

240.1

[M+NH4]+

662.171583

245.6

[M+K]+

683.100918

244.5

[M+H-H2O]+

627.135020

238.6

[M+HCOO]-

689.135961

247.3

[M+CH3COO]-

703.151611

251.1

[M+Na-2H]-

665.112426

267.7

[M]+

644.13721142

257.1

[M]-

644.13830858

257.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe