O-demethylated silybin (C24H20O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O)O

InChI

InChI=1S/C24H20O10/c25-9-19-23(10-1-3-13(27)14(28)5-10)33-17-6-11(2-4-16(17)32-19)24-22(31)21(30)20-15(29)7-12(26)8-18(20)34-24/h1-8,19,22-29,31H,9H2/t19-,22+,23-,24-/m1/s1

InChIKey

RAWNDNZPLHPBEN-OYYPCOLYSA-N

Compound name

(2R,3R)-2-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

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]+	469.112926	210.1
[M+Na]+	491.094868	216.7
[M-H]-	467.098374	216.8
[M+NH4]+	486.139473	212.0
[M+K]+	507.068808	216.9
[M+H-H2O]+	451.102910	200.1
[M+HCOO]-	513.103851	215.1
[M+CH3COO]-	527.119501	216.5
[M+Na-2H]-	489.080316	210.7
[M]+	468.10510142	211.3
[M]-	468.10619858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.112926

210.1

[M+Na]+

491.094868

216.7

[M-H]-

467.098374

216.8

[M+NH4]+

486.139473

212.0

[M+K]+

507.068808

216.9

[M+H-H2O]+

451.102910

200.1

[M+HCOO]-

513.103851

215.1

[M+CH3COO]-

527.119501

216.5

[M+Na-2H]-

489.080316

210.7

[M]+

468.10510142

211.3

[M]-

468.10619858

211.3

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

O-demethylated silybin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe