| SpectraBase Compound ID | Ie8JyvlbzYe |
|---|---|
| InChI | InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 |
| InChIKey | SQHUGNAFKZZXOT-QXAJUEOOSA-N |
| Mol Weight | 707.2 g/mol |
| Molecular Formula | C49H86O2 |
| Exact Mass | 706.662782 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6lPuwtAPZhh |
|---|---|
| Name | Cholesterol cis-13-docosenoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.662782007 u |
| Formula | C49H86O2 |
| InChI | InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 |
| InChIKey | SQHUGNAFKZZXOT-QXAJUEOOSA-N |
| Molecular Weight | 707.225 g/mol |
| SMILES | C1[C@@]2([C@]3(CC[C@@]4([C@@]([C@@](CCCC(C)C)(C)[H])(CC[C@]4([C@@]3(CC=C2C[C@](C1)(OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)[H])[H])[H])[H])C)[H])C |