| SpectraBase Compound ID | 3fPIqETtod |
|---|---|
| InChI | InChI=1S/C42H56O3/c1-30(19-14-21-32(3)24-26-37-34(5)23-16-28-41(37,8)9)17-12-13-18-31(2)20-15-22-33(4)25-27-38-35(6)40(44)39(45-36(7)43)29-42(38,10)11/h12-15,17-22,24-27,39H,16,23,28-29H2,1-11H3/b13-12+,19-14+,20-15+,26-24+,27-25+,30-17+,31-18+,32-21+,33-22+/t39-/m0/s1 |
| InChIKey | LGWDGACEJWMXNH-VQSIFFRZSA-N |
| Mol Weight | 608.9 g/mol |
| Molecular Formula | C42H56O3 |
| Exact Mass | 608.422946 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | E85NAnZiQpb |
|---|---|
| Name | (3S)-3-Acetoxy-.beta.,.beta.-caroten-4-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.422945660 u |
| Formula | C42H56O3 |
| InChI | InChI=1S/C42H56O3/c1-30(19-14-21-32(3)24-26-37-34(5)23-16-28-41(37,8)9)17-12-13-18-31(2)20-15-22-33(4)25-27-38-35(6)40(44)39(45-36(7)43)29-42(38,10)11/h12-15,17-22,24-27,39H,16,23,28-29H2,1-11H3/b13-12+,19-14+,20-15+,26-24+,27-25+,30-17+,31-18+,32-21+,33-22+/t39-/m0/s1 |
| InChIKey | LGWDGACEJWMXNH-VQSIFFRZSA-N |
| Molecular Weight | 608.907 g/mol |
| SMILES | C1(=C(C(=O)[C@](CC1(C)C)(OC(=O)C)[H])C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1=C(CCCC1(C)C)C)C)C)C)C |