| SpectraBase Compound ID | 5tzPEfLTj3y |
|---|---|
| InChI | InChI=1S/C44H56O20/c1-13-28(48)58-33-42(61-24(5)47)32(59-34(51)37(8)21(2)60-37)35(6)20-40(42,52)38(9,26(35)16-29(49)53-11)43-27(56-22(3)45)17-36(7,31(57-23(4)46)25-14-15-55-19-25)41(18-30(50)54-12)44(33,43)64-39(10,62-41)63-43/h14-15,19,21,26-27,31-33,52H,13,16-18,20H2,1-12H3/t21-,26+,27-,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+/m1/s1 |
| InChIKey | GGDXKDBYBCWLOW-DOPMICHESA-N |
| Mol Weight | 904.9 g/mol |
| Molecular Formula | C44H56O20 |
| Exact Mass | 904.336494 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | KquQduGU2vV |
|---|---|
| Name | Swietenitin M |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C44H56O20 |
| InChI | InChI=1S/C44H56O20/c1-13-28(48)58-33-42(61-24(5)47)32(59-34(51)37(8)21(2)60-37)35(6)20-40(42,52)38(9,26(35)16-29(49)53-11)43-27(56-22(3)45)17-36(7,31(57-23(4)46)25-14-15-55-19-25)41(18-30(50)54-12)44(33,43)64-39(10,62-41)63-43/h14-15,19,21,26-27,31-33,52H,13,16-18,20H2,1-12H3/t21-,26+,27-,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+/m1/s1 |
| InChIKey | GGDXKDBYBCWLOW-DOPMICHESA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI Positive ion |
| Literature Reference DOI | 10.1021/np900139c |
| Molecular Weight | 904.912 g/mol |
| Optical Rotation | [a]D20 = +11 (c = 0.15, CH3OH) |
| Reported Formula | C44H56O20 |
| SMILES | O[C@]12C[C@]3([C@@]([C@]1([C@]14[C@]5([C@@]([C@]2([C@]3(OC([C@]2(C)[C@@](C)(O2)[H])=O)[H])OC(C)=O)(OC(=O)CC)[H])[C@@]([C@@](C[C@]1(OC(C)=O)[H])([C@@](OC(C)=O)(c1ccoc1)[H])C)(CC(OC)=O)O[C@](O4)(O5)C)C)(CC(OC)=O)[H])C |
| SPLASH | splash10-000t-5933211110-58632482566d87c550e3 |
| Source of Spectrum | G4-72-SM105-16 |
| Wiley ID | 1876834 |