| SpectraBase Compound ID | CYeJaUD91Gy |
|---|---|
| InChI | InChI=1S/C41H50O16/c1-10-21(3)31(47)53-32-35(7)19-39-37(20-50-29(46)16-25(35)37)38-14-13-34(6,30(51-22(4)42)24-12-15-49-18-24)26(17-28(45)48-9)40(38,57-36(8,55-38)56-39)33(52-27(44)11-2)41(32,39)54-23(5)43/h10,12,15,18,25-26,30,32-33H,11,13-14,16-17,19-20H2,1-9H3/b21-10+/t25-,26+,30-,32-,33-,34+,35-,36-,37-,38-,39+,40+,41+/m0/s1 |
| InChIKey | QEKCNVYECXGGRN-RFQGVKAOSA-N |
| Mol Weight | 798.8 g/mol |
| Molecular Formula | C41H50O16 |
| Exact Mass | 798.309886 g/mol |
Mass Spectrum (GC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | B4OMavFf5l2 |
|---|---|
| Name | Swietenitin E |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C41H50O16 |
| InChI | InChI=1S/C41H50O16/c1-10-21(3)31(47)53-32-35(7)19-39-37(20-50-29(46)16-25(35)37)38-14-13-34(6,30(51-22(4)42)24-12-15-49-18-24)26(17-28(45)48-9)40(38,57-36(8,55-38)56-39)33(52-27(44)11-2)41(32,39)54-23(5)43/h10,12,15,18,25-26,30,32-33H,11,13-14,16-17,19-20H2,1-9H3/b21-10+/t25-,26+,30-,32-,33-,34+,35-,36-,37-,38-,39+,40+,41+/m0/s1 |
| InChIKey | QEKCNVYECXGGRN-RFQGVKAOSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI Positive ion |
| Literature Reference DOI | 10.1021/np900139c |
| Molecular Weight | 798.835 g/mol |
| Optical Rotation | [a]D20 = -15 (c = 0.56, CH3OH) |
| Reported Formula | C41H50O16 |
| SMILES | [C@]123[C@@]45[C@]6([C@@]([C@@]7([C@]([C@]([C@@]3(CC(OC1)=O)[H])(C[C@@]27O[C@](O4)(O6)C)C)(OC(\C(C)=C\C)=O)[H])OC(C)=O)(OC(=O)CC)[H])[C@@]([C@@](CC5)([C@@](OC(C)=O)(c1ccoc1)[H])C)(CC(OC)=O)[H] |
| SPLASH | splash10-053r-9100100400-a59eda79b83a9b4bcdcb |
| Source of Spectrum | G4-72-SM34-5 |
| Wiley ID | 1876839 |