CID 101124673
[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-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=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=CC=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
- InChI
- InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)32(52)29(49)24(14-43)61-41)42(58-16)63-38-31(51)27-22(46)12-21(13-23(27)60-37(38)18-5-9-20(45)10-6-18)59-40-35(55)33(53)30(50)25(62-40)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
- COFIEYUEZUDPJJ-YTUFKZFNSA-N
- Compound name
- [(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-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
No literature data available for this compound.
Patent stripe
No patent data available for this compound.