CID 162844188
3-[(2s,3r,4s,5r,6r)-6-[[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Structural Information
- Molecular Formula
- C33H40O21
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)CO)O)O)O)O)O
- InChI
- InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)54-30-25(45)20(40)16(7-34)51-33(30)48-8-17-21(41)24(44)27(47)32(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32-,33+/m0/s1
- InChIKey
- HWJGUESNFKJZSW-XNPCBDBZSA-N
- Compound name
- 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 773.21352 | 260.8 |
[M+Na]+ | 795.19546 | 264.0 |
[M-H]- | 771.19896 | 257.2 |
[M+NH4]+ | 790.24006 | 262.4 |
[M+K]+ | 811.16940 | 261.6 |
[M+H-H2O]+ | 755.20350 | 258.2 |
[M+HCOO]- | 817.20444 | 263.7 |
[M+CH3COO]- | 831.22009 | 267.1 |
[M+Na-2H]- | 793.18091 | 286.9 |
[M]+ | 772.20569 | 269.2 |
[M]- | 772.20679 | 269.2 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.