CID 85129431

Silyhermin

Structural Information

Molecular Formula
C25H22O9
SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4CC(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI
InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3
InChIKey
AQRHXQBZDLTXPO-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

466.12637 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13365 207.6
[M+Na]+ 489.11559 215.0
[M-H]- 465.11909 215.3
[M+NH4]+ 484.16019 213.6
[M+K]+ 505.08953 213.3
[M+H-H2O]+ 449.12363 199.9
[M+HCOO]- 511.12457 216.9
[M+CH3COO]- 525.14022 215.3
[M+Na-2H]- 487.10104 206.0
[M]+ 466.12582 210.8
[M]- 466.12692 210.8
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.