CID 21576547
[(2s,3r,4s,5r,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Structural Information
- Molecular Formula
- C34H35O19
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
- InChI
- InChI=1S/C34H34O19/c1-11-24(41)27(44)29(46)33(49-11)48-10-23-26(43)28(45)31(53-32(47)13-5-19(39)25(42)20(40)6-13)34(52-23)51-22-9-15-17(37)7-14(35)8-21(15)50-30(22)12-2-3-16(36)18(38)4-12/h2-9,11,23-24,26-29,31,33-34,41,43-46H,10H2,1H3,(H6-,35,36,37,38,39,40,42,47)/p+1/t11-,23+,24-,26-,27+,28-,29+,31+,33+,34+/m0/s1
- InChIKey
- JXHSTLRCBJYSKK-IQOSSRBBSA-O
- Compound name
- [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 748.18453 | 255.4 |
[M+Na]+ | 770.16647 | 262.5 |
[M-H]- | 746.16997 | 253.5 |
[M+NH4]+ | 765.21107 | 259.3 |
[M+K]+ | 786.14041 | 256.7 |
[M+H-H2O]+ | 730.17451 | 249.9 |
[M+HCOO]- | 792.17545 | 260.7 |
[M+CH3COO]- | 806.19110 | 264.1 |
[M+Na-2H]- | 768.15192 | 282.7 |
[M]+ | 747.17670 | 281.8 |
[M]- | 747.17780 | 281.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.