CID 3085830

Isosilybinin

Structural Information

Molecular Formula
C25H22O10
SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
InChIKey
FDQAOULAVFHKBX-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

48
References

3374
Patents

482.1213 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12858 214.2
[M+Na]+ 505.11052 220.8
[M-H]- 481.11402 222.0
[M+NH4]+ 500.15512 216.1
[M+K]+ 521.08446 221.5
[M+H-H2O]+ 465.11856 203.8
[M+HCOO]- 527.11950 220.3
[M+CH3COO]- 541.13515 220.8
[M+Na-2H]- 503.09597 214.6
[M]+ 482.12075 217.2
[M]- 482.12185 217.2
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.