CID 131751783

Vitisifuran b

Structural Information

Molecular Formula
C56H40O12
SMILES
C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)OC(=C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-51,54-55,57-65H/b3-1+
InChIKey
RKYGXSRYQYKCPA-HNQUOIGGSA-N
Compound name
5-[4-[(E)-2-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.25195 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.25923 287.5
[M+Na]+ 927.24117 292.4
[M+NH4]+ 922.28577 290.5
[M+K]+ 943.21511 296.4
[M-H]- 903.24467 287.3
[M+Na-2H]- 925.22662 299.7
[M]+ 904.25140 289.4
[M]- 904.25250 289.4
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.