| SpectraBase Compound ID | JPEL2NBgZVN |
|---|---|
| InChI | InChI=1S/C27H42/c1-18(2)19(3)10-11-20(4)25-14-15-26-24-13-12-21-8-6-7-9-22(21)23(24)16-17-27(25,26)5/h12-13,18-20,25-26H,6-11,14-17H2,1-5H3/t19-,20+,25+,26-,27+/m0/s1 |
| InChIKey | VLVSPITURLTIAR-LBANBBHTSA-N |
| Mol Weight | 366.6 g/mol |
| Molecular Formula | C27H42 |
| Exact Mass | 366.328651 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3K8zg38iSzP |
|---|---|
| Name | Neoergostatriene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.328651352 u |
| Formula | C27H42 |
| InChI | InChI=1S/C27H42/c1-18(2)19(3)10-11-20(4)25-14-15-26-24-13-12-21-8-6-7-9-22(21)23(24)16-17-27(25,26)5/h12-13,18-20,25-26H,6-11,14-17H2,1-5H3/t19-,20+,25+,26-,27+/m0/s1 |
| InChIKey | VLVSPITURLTIAR-LBANBBHTSA-N |
| Molecular Weight | 366.633 g/mol |
| SMILES | C1CCC=2C(C1)=CC=C1C2CC[C@]2([C@]1(CC[C@@]2([C@@](CC[C@](C)(C(C)C)[H])(C)[H])[H])[H])C |