CID 122370780
Chembl5275587
Structural Information
- Molecular Formula
- C56H42O12
- 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/C56H42O12/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/h1-27,50-52,54-65H/b3-1+
- InChIKey
- WZKKRZSJTLGPHH-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)-2,3-dihydro-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
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 907.27492 | 279.5 |
[M+Na]+ | 929.25686 | 293.5 |
[M-H]- | 905.26036 | 286.2 |
[M+NH4]+ | 924.30146 | 287.5 |
[M+K]+ | 945.23080 | 293.6 |
[M+H-H2O]+ | 889.26490 | 268.6 |
[M+HCOO]- | 951.26584 | 288.0 |
[M+CH3COO]- | 965.28149 | 290.4 |
[M+Na-2H]- | 927.24231 | 295.7 |
[M]+ | 906.26709 | 314.7 |
[M]- | 906.26819 | 314.7 |
Literature stripe
Patent stripe
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