Silibinin-glucuronide (C31H30O16)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)COC6C(C(C(C(O6)C(=O)O)O)O)O)O

InChI

InChI=1S/C31H30O16/c1-42-17-6-11(2-4-14(17)33)27-20(10-43-31-26(39)23(36)25(38)29(47-31)30(40)41)44-16-5-3-12(7-18(16)45-27)28-24(37)22(35)21-15(34)8-13(32)9-19(21)46-28/h2-9,20,23-29,31-34,36-39H,10H2,1H3,(H,40,41)

InChIKey

ACPKSEVWMJFZDW-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]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]+	659.160676	248.2
[M+Na]+	681.142618	250.9
[M-H]-	657.146124	244.4
[M+NH4]+	676.187223	249.7
[M+K]+	697.116558	248.0
[M+H-H2O]+	641.150660	242.7
[M+HCOO]-	703.151601	251.4
[M+CH3COO]-	717.167251	255.1
[M+Na-2H]-	679.128066	271.8
[M]+	658.15285142	261.4
[M]-	658.15394858	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.160676

248.2

[M+Na]+

681.142618

250.9

[M-H]-

657.146124

244.4

[M+NH4]+

676.187223

249.7

[M+K]+

697.116558

248.0

[M+H-H2O]+

641.150660

242.7

[M+HCOO]-

703.151601

251.4

[M+CH3COO]-

717.167251

255.1

[M+Na-2H]-

679.128066

271.8

[M]+

658.15285142

261.4

[M]-

658.15394858

261.4

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

Silibinin-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe