CID 162947579
3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Structural Information
- Molecular Formula
- C36H46O20
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC)C(=O)C(=C(O3)C4=CC(=C(C=C4)OC)OC)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O
- InChI
- InChI=1S/C36H46O20/c1-12-22(38)26(42)29(45)34(50-12)52-15-9-18(49-5)21-19(10-15)53-31(14-6-7-16(47-3)17(8-14)48-4)32(25(21)41)55-36-33(28(44)23(39)13(2)51-36)56-35-30(46)27(43)24(40)20(11-37)54-35/h6-10,12-13,20,22-24,26-30,33-40,42-46H,11H2,1-5H3/t12-,13-,20+,22-,23-,24-,26+,27-,28+,29+,30+,33+,34-,35-,36-/m0/s1
- InChIKey
- SPHYILLAWJQCEK-POYBCLNVSA-N
- Compound name
- 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-5-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 799.26552 | 271.5 |
[M+Na]+ | 821.24746 | 275.0 |
[M-H]- | 797.25096 | 268.4 |
[M+NH4]+ | 816.29206 | 273.2 |
[M+K]+ | 837.22140 | 269.9 |
[M+H-H2O]+ | 781.25550 | 268.3 |
[M+HCOO]- | 843.25644 | 274.4 |
[M+CH3COO]- | 857.27209 | 277.6 |
[M+Na-2H]- | 819.23291 | 297.5 |
[M]+ | 798.25769 | 281.3 |
[M]- | 798.25879 | 281.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.