| SpectraBase Compound ID | CrJXiJwXSL8 |
|---|---|
| InChI | InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)28-31-40-38(8,9)29-17-30-39(40,10)41-40/h11-12,14-16,18-20,22-28,31H,13,17,21,29-30H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,31-28+,33-19+,34-20+,35-24+,36-25+,37-27+ |
| InChIKey | PNLYVSVKGMBHAR-BCKDEBPISA-N |
| Mol Weight | 552.9 g/mol |
| Molecular Formula | C40H56O |
| Exact Mass | 552.433116 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F7WXSYjjfjC |
|---|---|
| Name | .beta.,.psi.-Carotene, 5,6-epoxy-5,6-dihydro-, (5S,6R)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.433116422 u |
| Formula | C40H56O |
| InChI | InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)28-31-40-38(8,9)29-17-30-39(40,10)41-40/h11-12,14-16,18-20,22-28,31H,13,17,21,29-30H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,31-28+,33-19+,34-20+,35-24+,36-25+,37-27+ |
| InChIKey | PNLYVSVKGMBHAR-BCKDEBPISA-N |
| Molecular Weight | 552.887 g/mol |
| SMILES | C12(OC2(CCCC1(C)C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=C\(CCC=C(C)C)C)C)C)C)C |