| SpectraBase Compound ID | LcH3FqGRtns |
|---|---|
| InChI | InChI=1S/C44H56O5/c1-30(20-15-22-32(3)25-27-38-34(5)24-17-29-43(38,9)10)18-13-14-19-31(2)21-16-23-33(4)26-28-39-35(6)40(47)41(48-36(7)45)42(44(39,11)12)49-37(8)46/h13-16,18-28,38H,17,29H2,1-12H3/b14-13+,20-15+,21-16+,27-25+,28-26+,30-18+,31-19+,32-22+,33-23+ |
| InChIKey | GUJMVEHJNASJHY-XDQCTFIRSA-N |
| Mol Weight | 664.9 g/mol |
| Molecular Formula | C44H56O5 |
| Exact Mass | 664.412775 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2HtNHsokXGs |
|---|---|
| Name | .beta.,.Epsilon.-caroten-4-one, 3,3'-bis(acetyloxy)-2,3-didehydro-, - |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 664.412774898 u |
| Formula | C44H56O5 |
| InChI | InChI=1S/C44H56O5/c1-30(20-15-22-32(3)25-27-38-34(5)24-17-29-43(38,9)10)18-13-14-19-31(2)21-16-23-33(4)26-28-39-35(6)40(47)41(48-36(7)45)42(44(39,11)12)49-37(8)46/h13-16,18-28,38H,17,29H2,1-12H3/b14-13+,20-15+,21-16+,27-25+,28-26+,30-18+,31-19+,32-22+,33-23+ |
| InChIKey | GUJMVEHJNASJHY-XDQCTFIRSA-N |
| Molecular Weight | 664.927 g/mol |
| SMILES | C1(=C(C(C)(C)C(=C(C1=O)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1C(=CCCC1(C)C)C)C)C)C)C)OC(=O)C)OC(=O)C |