| SpectraBase Compound ID | IhNEASYpnMB |
|---|---|
| InChI | InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-16,18-25H,4-14H2,1-3H3/t15?,16?,18?,19?,20?,21-,22?,23-,24-,25-,27+/m0/s1 |
| InChIKey | PXSOTLOYQPSPRU-KSVOYNQKSA-N |
| Mol Weight | 411.6 g/mol |
| Molecular Formula | C27H41NO2 |
| Exact Mass | 411.31373 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4rYdu7YR44h |
|---|---|
| Name | Stenazidinine-3,5-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 411.313729562 u |
| Formula | C27H41NO2 |
| InChI | InChI=1S/C27H41NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-16,18-25H,4-14H2,1-3H3/t15?,16?,18?,19?,20?,21-,22?,23-,24-,25-,27+/m0/s1 |
| InChIKey | PXSOTLOYQPSPRU-KSVOYNQKSA-N |
| Molecular Weight | 411.630 g/mol |
| SMILES | [C@@]12(N(CC3C(C2C)CCC2C3C[C@@]3([C@@]4([C@](C(C[C@@]23[H])=O)(CC(CC4)=O)[H])C)[H])CC(CC1)C)[H] |