| SpectraBase Compound ID | FrMXTj3tTu6 |
|---|---|
| InChI | InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1 |
| InChIKey | NZZFKZMKJPWVDL-XBGNAKIGSA-N |
| Mol Weight | 559.7 g/mol |
| Molecular Formula | C34H48Cl2O2 |
| Exact Mass | 558.303136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Kror2tWU6pI |
|---|---|
| Name | 2,4-Dichlorobenzoic acid, cholesteryl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 558.303136184 u |
| Formula | C34H48Cl2O2 |
| InChI | InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3/t22-,25+,26+,28-,29+,30+,33+,34-/m1/s1 |
| InChIKey | NZZFKZMKJPWVDL-XBGNAKIGSA-N |
| Molecular Weight | 559.662 g/mol |
| SMILES | C1[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CC=C2C[C@](C1)(OC(=O)C=1C=CC(=CC1Cl)Cl)[H])[H])[H])([C@@](CCCC(C)C)(C)[H])[H])C)[H])C |