CID 21576491
[(2s,3s,4s,5r,6s)-4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[(2s,3r,4s,5r,6r)-5-hydroxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] (e)-3-(4-hydroxyphenyl)prop-2-enoate
Structural Information
- Molecular Formula
- C69H82O36
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3OC(=O)/C=C/C4=CC=C(C=C4)O)C)OC5=CC(=C6C(=C5)OC(=C(C6=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)OC(=O)/C=C/C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)O)C)O)O)O)O
- InChI
- InChI=1S/C69H82O36/c1-25-43(77)49(83)53(87)65(92-25)102-59-45(79)27(3)94-68(55(59)89)104-62-56(90)67(95-28(4)57(62)100-40(75)19-9-29-5-13-32(71)14-6-29)96-35-21-36(74)42-37(22-35)97-58(31-11-17-34(73)18-12-31)61(48(42)82)105-69-63(101-41(76)20-10-30-7-15-33(72)16-8-30)60(103-66-54(88)50(84)44(78)26(2)93-66)47(81)39(99-69)24-91-64-52(86)51(85)46(80)38(23-70)98-64/h5-22,25-28,38-39,43-47,49-57,59-60,62-74,77-81,83-90H,23-24H2,1-4H3/b19-9+,20-10+/t25-,26-,27-,28-,38+,39+,43-,44-,45-,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,59+,60-,62-,63+,64+,65-,66-,67-,68-,69-/m0/s1
- InChIKey
- HRAYYNRXNPLKFE-FXJZBFEWSA-N
- Compound name
- [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1487.4659 | 356.8 |
[M+Na]+ | 1509.4478 | 365.3 |
[M-H]- | 1485.4513 | 364.3 |
[M+NH4]+ | 1504.4924 | 362.4 |
[M+K]+ | 1525.4218 | 356.9 |
[M+H-H2O]+ | 1469.4559 | 360.9 |
[M+HCOO]- | 1531.4568 | 361.2 |
[M+CH3COO]- | 1545.4725 | 361.7 |
[M+Na-2H]- | 1507.4333 | 390.4 |
[M]+ | 1486.4581 | 373.6 |
[M]- | 1486.4591 | 373.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.