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]+ 485.107836 213.9
[M+Na]+ 507.089778 220.3
[M-H]- 483.093284 219.6
[M+NH4]+ 502.134383 214.5
[M+K]+ 523.063718 221.1
[M+H-H2O]+ 467.097820 203.9
[M+HCOO]- 529.098761 217.4
[M+CH3COO]- 543.114411 219.6
[M+Na-2H]- 505.075226 213.7
[M]+ 484.10001142 215.4
[M]- 484.10110858 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.