CID 163105557
[(2r,3s,4r,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Structural Information
- Molecular Formula
- C36H36O19
- SMILES
- C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
- InChI
- InChI=1S/C36H36O19/c37-12-25-29(45)30(46)32(48)35(53-25)50-13-26-34(55-27(44)6-2-14-1-4-17(38)19(40)7-14)31(47)33(49)36(54-26)51-16-9-21(42)28-22(43)11-23(52-24(28)10-16)15-3-5-18(39)20(41)8-15/h1-11,25-26,29-42,45-49H,12-13H2/b6-2+/t25-,26-,29-,30+,31-,32-,33-,34-,35-,36-/m1/s1
- InChIKey
- PREKJVTWKHSPSU-SPDAVFANSA-N
- Compound name
- [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 773.19234 | 262.5 |
[M+Na]+ | 795.17428 | 267.0 |
[M-H]- | 771.17778 | 260.9 |
[M+NH4]+ | 790.21888 | 264.7 |
[M+K]+ | 811.14822 | 261.4 |
[M+H-H2O]+ | 755.18232 | 254.6 |
[M+HCOO]- | 817.18326 | 266.0 |
[M+CH3COO]- | 831.19891 | 269.4 |
[M+Na-2H]- | 793.15973 | 286.6 |
[M]+ | 772.18451 | 276.5 |
[M]- | 772.18561 | 276.5 |
Literature stripe
Patent stripe
No patent data available for this compound.