CID 78210148

O-demethylated silybin

Structural Information

Molecular Formula
C24H20O10
SMILES
C1=CC(=C(C=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)CO)O)O
InChI
InChI=1S/C24H20O10/c25-9-19-23(10-1-3-13(27)14(28)5-10)33-17-6-11(2-4-16(17)32-19)24-22(31)21(30)20-15(29)7-12(26)8-18(20)34-24/h1-8,19,22-29,31H,9H2/t19-,22+,23-,24-/m1/s1
InChIKey
RAWNDNZPLHPBEN-OYYPCOLYSA-N
Compound name
(2R,3R)-2-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

468.10565 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.11293 210.1
[M+Na]+ 491.09487 216.7
[M-H]- 467.09837 216.8
[M+NH4]+ 486.13947 212.0
[M+K]+ 507.06881 216.9
[M+H-H2O]+ 451.10291 200.1
[M+HCOO]- 513.10385 215.1
[M+CH3COO]- 527.11950 216.5
[M+Na-2H]- 489.08032 210.7
[M]+ 468.10510 211.3
[M]- 468.10620 211.3
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.