| SpectraBase Compound ID | 5eTLTpMteyA |
|---|---|
| InChI | InChI=1S/C28H40/c1-18(2)19(3)11-12-20(4)26-13-14-27-25-17-22-9-7-8-10-23(22)21(5)24(25)15-16-28(26,27)6/h8,10-12,17-20,26-27H,7,9,13-16H2,1-6H3/b12-11+/t19-,20+,26+,27-,28+/m0/s1 |
| InChIKey | LVFJDRCARWVNJU-KBDAOXQOSA-N |
| Mol Weight | 376.6 g/mol |
| Molecular Formula | C28H40 |
| Exact Mass | 376.313001 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FGzdChqDEUw |
|---|---|
| Name | Anthraergostapentene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.313001288 u |
| Formula | C28H40 |
| InChI | InChI=1S/C28H40/c1-18(2)19(3)11-12-20(4)26-13-14-27-25-17-22-9-7-8-10-23(22)21(5)24(25)15-16-28(26,27)6/h8,10-12,17-20,26-27H,7,9,13-16H2,1-6H3/b12-11+/t19-,20+,26+,27-,28+/m0/s1 |
| InChIKey | LVFJDRCARWVNJU-KBDAOXQOSA-N |
| Molecular Weight | 376.628 g/mol |
| SMILES | C1=C2C(=C(C3=C1CCC=C3)C)CC[C@]1([C@]2(CC[C@@]1([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |