CID 3074464

Silybin 11-o-phosphate sodium salt

Structural Information

Molecular Formula
C25H23O13P
SMILES
COC1=C(C=CC(=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)COP(=O)(O)O)O
InChI
InChI=1S/C25H23O13P/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,(H2,31,32,33)/t20-,23+,24-,25-/m1/s1
InChIKey
GAKUMHZXCAWKSL-HKTJVKLFSA-N
Compound name
[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.08765 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.09493 226.1
[M+Na]+ 585.07687 227.0
[M+NH4]+ 580.12147 226.9
[M+K]+ 601.05081 231.7
[M-H]- 561.08037 230.4
[M+Na-2H]- 583.06232 240.3
[M]+ 562.08710 223.4
[M]- 562.08820 223.4
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.