CID 169501802

Silibinin-sulfate

Structural Information

Molecular Formula
C25H22O13S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

562.0781 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.08538 220.9
[M+Na]+ 585.06732 225.5
[M-H]- 561.07082 227.8
[M+NH4]+ 580.11192 219.3
[M+K]+ 601.04126 228.6
[M+H-H2O]+ 545.07536 211.6
[M+HCOO]- 607.07630 222.2
[M+CH3COO]- 621.09195 246.5
[M+Na-2H]- 583.05277 224.9
[M]+ 562.07755 228.6
[M]- 562.07865 228.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.