CID 131751625

Vitisifuran a

Structural Information

Molecular Formula
C56H40O12
SMILES
C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)/C=C/C8=C9C(=CC(=C8)O)OC(=C9C1=C(C=C(C=C1)O)O)C1=CC=C(C=C1)O)O)O
InChI
InChI=1S/C56H40O12/c57-32-10-4-28(5-11-32)49-50(41-22-38(63)26-47-52(41)54(42-21-37(62)24-45(66)51(42)49)56(68-47)30-8-14-34(59)15-9-30)40-19-27(2-18-43(40)64)1-3-31-20-36(61)25-46-48(31)53(39-17-16-35(60)23-44(39)65)55(67-46)29-6-12-33(58)13-7-29/h1-26,49-50,54,56-66H/b3-1+
InChIKey
NOZYZQHNBQSLNF-HNQUOIGGSA-N
Compound name
9-[5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

904.25195 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.25923 277.7
[M+Na]+ 927.24117 282.4
[M+NH4]+ 922.28577 280.8
[M+K]+ 943.21511 286.8
[M-H]- 903.24467 277.9
[M+Na-2H]- 925.22662 291.5
[M]+ 904.25140 279.7
[M]- 904.25250 279.7
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

patents stripe