Dihydroxy-o-demethylated silybin (C24H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1[C@@H]3[C@H](C(=O)C4=C(O3)C=C(C(=C4O)O)O)O)O[C@@H]([C@H](O2)CO)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C24H20O12/c25-7-16-23(9-3-10(26)18(29)11(27)4-9)35-14-5-8(1-2-13(14)34-16)24-22(33)21(32)17-15(36-24)6-12(28)19(30)20(17)31/h1-6,16,22-31,33H,7H2/t16-,22+,23-,24-/m1/s1

InChIKey

RTNZIYGKEBIDHR-VBICKZDXSA-N

Compound name

(2R,3R)-3,5,6,7-tetrahydroxy-2-[(2R,3R)-2-(hydroxymethyl)-3-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-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]+	501.102776	217.7
[M+Na]+	523.084718	223.9
[M-H]-	499.088224	222.4
[M+NH4]+	518.129323	217.1
[M+K]+	539.058658	225.4
[M+H-H2O]+	483.092760	207.7
[M+HCOO]-	545.093701	219.7
[M+CH3COO]-	559.109351	236.9
[M+Na-2H]-	521.070166	240.6
[M]+	500.09495142	230.7
[M]-	500.09604858	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.102776

217.7

[M+Na]+

523.084718

223.9

[M-H]-

499.088224

222.4

[M+NH4]+

518.129323

217.1

[M+K]+

539.058658

225.4

[M+H-H2O]+

483.092760

207.7

[M+HCOO]-

545.093701

219.7

[M+CH3COO]-

559.109351

236.9

[M+Na-2H]-

521.070166

240.6

[M]+

500.09495142

230.7

[M]-

500.09604858

230.7

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

Dihydroxy-o-demethylated silybin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe