| SpectraBase Compound ID | 2yDzNxQT7FR |
|---|---|
| InChI | InChI=1S/C36H52O4/c1-23(2)7-6-8-24(3)29-13-14-30-28-12-11-26-22-27(17-19-35(26,4)31(28)18-20-36(29,30)5)40-34(39)16-10-25-9-15-32(37)33(38)21-25/h9-11,15-16,21,23-24,27-31,37-38H,6-8,12-14,17-20,22H2,1-5H3/b16-10+/t24-,27?,28?,29-,30?,31?,35+,36-/m1/s1 |
| InChIKey | PMDSTZWKTNUEAH-FYXRJTOCSA-N |
| Mol Weight | 548.8 g/mol |
| Molecular Formula | C36H52O4 |
| Exact Mass | 548.38656 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FDOSOGwPooH |
|---|---|
| Name | Cholesteryl - 3,4-dihydroxycinnamate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 548.386560150 u |
| Formula | C36H52O4 |
| InChI | InChI=1S/C36H52O4/c1-23(2)7-6-8-24(3)29-13-14-30-28-12-11-26-22-27(17-19-35(26,4)31(28)18-20-36(29,30)5)40-34(39)16-10-25-9-15-32(37)33(38)21-25/h9-11,15-16,21,23-24,27-31,37-38H,6-8,12-14,17-20,22H2,1-5H3/b16-10+/t24-,27?,28?,29-,30?,31?,35+,36-/m1/s1 |
| InChIKey | PMDSTZWKTNUEAH-FYXRJTOCSA-N |
| Molecular Weight | 548.808 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OC(\C=C\C=2C=C(O)C(=CC2)O)=O)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |