| SpectraBase Compound ID | GSWhBu7r0SO |
|---|---|
| InChI | InChI=1S/C48H60O2/c1-37(19-13-21-39(3)23-15-25-41(5)27-29-43-31-45(49)35-47(7,8)33-43)17-11-12-18-38(2)20-14-22-40(4)24-16-26-42(6)28-30-44-32-46(50)36-48(9,10)34-44/h11-32H,33-36H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,37-17+,38-18+,39-21+,40-22+,41-25+,42-26+ |
| InChIKey | CNLBFQZFIGBVDE-PEVKEOTHSA-N |
| Mol Weight | 669.0 g/mol |
| Molecular Formula | C48H60O2 |
| Exact Mass | 668.459331 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EEIHYjP0xKV |
|---|---|
| Name | C(48)-Isonor-canthaxanthin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 668.459331170 u |
| Formula | C48H60O2 |
| InChI | InChI=1S/C48H60O2/c1-37(19-13-21-39(3)23-15-25-41(5)27-29-43-31-45(49)35-47(7,8)33-43)17-11-12-18-38(2)20-14-22-40(4)24-16-26-42(6)28-30-44-32-46(50)36-48(9,10)34-44/h11-32H,33-36H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,37-17+,38-18+,39-21+,40-22+,41-25+,42-26+ |
| InChIKey | CNLBFQZFIGBVDE-PEVKEOTHSA-N |
| Molecular Weight | 669.006 g/mol |
| SMILES | C1(=CC(=O)CC(C1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=C\(\C=C\C1=CC(=O)CC(C1)(C)C)C)C)C)C)C)C |