Silibinin-sulfate (C25H22O13S)

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)COS(=O)(=O)O)O

InChI

InChI=1S/C25H22O13S/c1-34-17-6-11(2-4-14(17)27)24-20(10-35-39(31,32)33)36-16-5-3-12(7-18(16)37-24)25-23(30)22(29)21-15(28)8-13(26)9-19(21)38-25/h2-9,20,23-28,30H,10H2,1H3,(H,31,32,33)

InChIKey

BJZSRBBJZTXFBP-UHFFFAOYSA-N

Compound name

[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]methyl hydrogen sulfate

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]+	563.085376	220.9
[M+Na]+	585.067318	225.5
[M-H]-	561.070824	227.8
[M+NH4]+	580.111923	219.3
[M+K]+	601.041258	228.6
[M+H-H2O]+	545.075360	211.6
[M+HCOO]-	607.076301	222.2
[M+CH3COO]-	621.091951	246.5
[M+Na-2H]-	583.052766	224.9
[M]+	562.07755142	228.6
[M]-	562.07864858	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.085376

220.9

[M+Na]+

585.067318

225.5

[M-H]-

561.070824

227.8

[M+NH4]+

580.111923

219.3

[M+K]+

601.041258

228.6

[M+H-H2O]+

545.075360

211.6

[M+HCOO]-

607.076301

222.2

[M+CH3COO]-

621.091951

246.5

[M+Na-2H]-

583.052766

224.9

[M]+

562.07755142

228.6

[M]-

562.07864858

228.6

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

Silibinin-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe