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 270.6
[M+Na]+ 927.24117 279.4
[M-H]- 903.24467 273.1
[M+NH4]+ 922.28577 275.0
[M+K]+ 943.21511 266.6
[M+H-H2O]+ 887.24921 255.5
[M+HCOO]- 949.25015 275.8
[M+CH3COO]- 963.26580 278.5
[M+Na-2H]- 925.22662 284.6
[M]+ 904.25140 302.7
[M]- 904.25250 302.7
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