| SpectraBase Compound ID | CGNEF5xRv71 |
|---|---|
| InChI | InChI=1S/C29H36N2O7/c1-13-9-21(32)22-15(27(34)38-11-16(13)22)8-14(2)24-23-17-12-37-26(25(23)33)29(10-19(17)30-24)18-6-4-5-7-20(18)31(36-3)28(29)35/h4-7,13-17,19,21-23,25-26,32-33H,8-12H2,1-3H3/t13-,14-,15+,16+,17-,19+,21-,22+,23-,25-,26+,29-/m0/s1 |
| InChIKey | CGMCRGNWBLGDNB-WRVSGGPDSA-N |
| Mol Weight | 524.6 g/mol |
| Molecular Formula | C29H36N2O7 |
| Exact Mass | 524.252252 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IUlIR1m9deq |
|---|---|
| Name | 14.alpha.-Hydroxyelegansamine |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H36N2O7 |
| InChI | InChI=1S/C29H36N2O7/c1-13-9-21(32)22-15(27(34)38-11-16(13)22)8-14(2)24-23-17-12-37-26(25(23)33)29(10-19(17)30-24)18-6-4-5-7-20(18)31(36-3)28(29)35/h4-7,13-17,19,21-23,25-26,32-33H,8-12H2,1-3H3/t13-,14-,15+,16+,17-,19+,21-,22+,23-,25-,26+,29-/m0/s1 |
| InChIKey | CGMCRGNWBLGDNB-WRVSGGPDSA-N |
| Instrument Name | Finnigan-MAT 95 |
| Ionization Type | EI Positive ion |
| Literature Reference DOI | 10.1021/np060156y |
| Molecular Weight | 524.614 g/mol |
| Optical Rotation | [a]D20 = -90 (c = 0.12, CHCl3) |
| Reported Formula | C29H36N2O7 |
| SMILES | O[C@@]1([C@]2(OC[C@@]3([C@]1(C([C@](C[C@]1(C(OC[C@]4([C@@]1([C@](C[C@@]4(C)[H])(O)[H])[H])[H])=O)[H])(C)[H])=N[C@@]3(C[C@@]21C(N(c2c1cccc2)OC)=O)[H])[H])[H])[H])[H] |
| SPLASH | splash10-0006-1729310000-2de434c41fa08b1cac8e |
| Source of Spectrum | G4-69-SM16-2 |
| Wiley ID | 1876793 |