CID 169502112

Dihydroxy-o-demethylated silybin

Structural Information

Molecular Formula
C24H20O12
SMILES
C1=CC2=C(C=C1[C@@H]3[C@H](C(=O)C4=C(O3)C=C(C(=C4O)O)O)O)O[C@@H]([C@H](O2)CO)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C24H20O12/c25-7-16-23(9-3-10(26)18(29)11(27)4-9)35-14-5-8(1-2-13(14)34-16)24-22(33)21(32)17-15(36-24)6-12(28)19(30)20(17)31/h1-6,16,22-31,33H,7H2/t16-,22+,23-,24-/m1/s1
InChIKey
RTNZIYGKEBIDHR-VBICKZDXSA-N
Compound name
(2R,3R)-3,5,6,7-tetrahydroxy-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

500.0955 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.10278 217.7
[M+Na]+ 523.08472 223.9
[M-H]- 499.08822 222.4
[M+NH4]+ 518.12932 217.1
[M+K]+ 539.05866 225.4
[M+H-H2O]+ 483.09276 207.7
[M+HCOO]- 545.09370 219.7
[M+CH3COO]- 559.10935 236.9
[M+Na-2H]- 521.07017 240.6
[M]+ 500.09495 230.7
[M]- 500.09605 230.7
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.