| SpectraBase Compound ID | 3k1FT9xtR3o |
|---|---|
| InChI | InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17-,18-,19-,21-,22-,25-,28+,29+/m0/s1 |
| InChIKey | YEAXMHFWUBJUEN-GYFLQMTFSA-N |
| Mol Weight | 526.6 g/mol |
| Molecular Formula | C29H34O9 |
| Exact Mass | 526.220283 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DqcSkL0teqr |
|---|---|
| Name | Khayalenoid E |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H34O9 |
| InChI | InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17-,18-,19-,21-,22-,25-,28+,29+/m0/s1 |
| InChIKey | YEAXMHFWUBJUEN-GYFLQMTFSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI positive ion |
| Literature Reference DOI | 10.1021/np1000158 |
| Molecular Weight | 526.582 g/mol |
| Optical Rotation | [a]D20 = -551 (c = 0.100, CHCl3) |
| Reported Formula | C29H34O9 |
| SMILES | [C@@]12([C@@]3([C@@]([C@](OC(=O)C)(C(=O)OC)[H])(C(C([C@](C=C2[C@]2([C@]([C@@](OC(C2)=O)(c2cocc2)[H])(CC1)C)[H])(C3=O)[H])=O)(C)C)[H])C)[H] |
| SPLASH | splash10-001i-4931310000-939026775dcd14a521c0 |
| Source of Spectrum | G4-73-SM16-3 |
| Wiley ID | 1848941 |