CID 169502283

Hydroxy-o-demethylated silybin

Structural Information

Molecular Formula
C24H20O11
SMILES
C1=CC2=C(C=C1[C@@H]3[C@H](C(=O)C4=C(C=C(C=C4O3)O)O)O)O[C@@H]([C@H](O2)CO)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C24H20O11/c25-8-18-23(10-3-13(28)20(30)14(29)4-10)34-16-5-9(1-2-15(16)33-18)24-22(32)21(31)19-12(27)6-11(26)7-17(19)35-24/h1-7,18,22-30,32H,8H2/t18-,22+,23-,24-/m1/s1
InChIKey
ZRHINALQVLVHML-VCFYHUQZSA-N
Compound name
(2R,3R)-3,5,7-trihydroxy-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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

484.10056 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.10784 213.9
[M+Na]+ 507.08978 220.3
[M-H]- 483.09328 219.6
[M+NH4]+ 502.13438 214.5
[M+K]+ 523.06372 221.1
[M+H-H2O]+ 467.09782 203.9
[M+HCOO]- 529.09876 217.4
[M+CH3COO]- 543.11441 219.6
[M+Na-2H]- 505.07523 213.7
[M]+ 484.10001 215.4
[M]- 484.10111 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.