CID 5279247

Chembl4174589

Structural Information

Molecular Formula
C28H22O8
SMILES
C1=CC(=C(C=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
InChI
InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+/t27-,28+/m1/s1
InChIKey
MTYSFTYBAMMIGE-TUOLRTHKSA-N
Compound name
4-[(E)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

486.13147 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13875 214.9
[M+Na]+ 509.12069 221.9
[M-H]- 485.12419 222.2
[M+NH4]+ 504.16529 219.0
[M+K]+ 525.09463 217.0
[M+H-H2O]+ 469.12873 206.4
[M+HCOO]- 531.12967 225.5
[M+CH3COO]- 545.14532 221.5
[M+Na-2H]- 507.10614 211.3
[M]+ 486.13092 214.8
[M]- 486.13202 214.8
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.