CID 101103572
[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate
Structural Information
- Molecular Formula
- C42H46O22
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)C7=CC=C(C=C7)O)O)O)O)O
- InChI
- InChI=1S/C42H46O22/c1-16-28(48)32(52)35(55)40(58-16)59-21-12-22(46)27-23(13-21)60-37(18-5-9-20(45)10-6-18)38(31(27)51)63-42-39(34(54)29(49)24(14-43)61-42)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32+,33-,34-,35+,36+,39+,40-,41-,42-/m0/s1
- InChIKey
- KLAVZGAWRTUTCM-SXNRRDOQSA-N
- Compound name
- [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 903.25533 | 285.0 |
[M+Na]+ | 925.23727 | 289.1 |
[M-H]- | 901.24077 | 284.1 |
[M+NH4]+ | 920.28187 | 287.4 |
[M+K]+ | 941.21121 | 284.2 |
[M+H-H2O]+ | 885.24531 | 280.2 |
[M+HCOO]- | 947.24625 | 288.2 |
[M+CH3COO]- | 961.26190 | 291.0 |
[M+Na-2H]- | 923.22272 | 311.4 |
[M]+ | 902.24750 | 299.2 |
[M]- | 902.24860 | 299.2 |
Literature stripe
Patent stripe
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