| SpectraBase Compound ID | 2ewAxjU97zA |
|---|---|
| InChI | InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18+,20-,22-,23+,24+,25-,26-,29+,30-/m0/s1 |
| InChIKey | QTXUXQFNNPLFTD-VDLAREELSA-N |
| Mol Weight | 504.6 g/mol |
| Molecular Formula | C30H36N2O5 |
| Exact Mass | 504.262422 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | KyBiJruA5Mi |
|---|---|
| Name | Gelsebanine |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H36N2O5 |
| InChI | InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18+,20-,22-,23+,24+,25-,26-,29+,30-/m0/s1 |
| InChIKey | QTXUXQFNNPLFTD-VDLAREELSA-N |
| Instrument Name | Finnigan-MAT 95 |
| Ionization Type | EI Positive ion |
| Literature Reference DOI | 10.1021/np060156y |
| Molecular Weight | 504.627 g/mol |
| Optical Rotation | [a]D20 = -8 (c = 0.076, CHCl3) |
| Reported Formula | C30H36N2O5 |
| SMILES | OC[C@]1([C@@]2([C@@](OC([C@]2(CN2c3c(cccc3)[C@]3(C2=O)[C@@]2(OC[C@@]4([C@](C2)([C@@]2([C@@]3([C@]4(N(C2)C)[H])[H])C=C)[H])[H])[H])[H])=O)(C[C@@]1(C)[H])[H])[H])[H] |
| SPLASH | splash10-0r00-1932420000-9aa6068314549ecbdcc5 |
| Source of Spectrum | G4-69-SM8-1 |
| Wiley ID | 1876792 |