| SpectraBase Compound ID | F4YjoAaKVsR |
|---|---|
| InChI | InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h15-16,26,35-36,38-42H,7-14,17-25,27-34H2,1-6H3/b16-15+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 |
| InChIKey | MOGGTBTXSRZXOK-ZUHCFQMOSA-N |
| Mol Weight | 651.1 g/mol |
| Molecular Formula | C45H78O2 |
| Exact Mass | 650.600182 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2VZbv4RuxmG |
|---|---|
| Name | Cholesteryl elaidate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 650.600181750 u |
| Formula | C45H78O2 |
| InChI | InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h15-16,26,35-36,38-42H,7-14,17-25,27-34H2,1-6H3/b16-15+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 |
| InChIKey | MOGGTBTXSRZXOK-ZUHCFQMOSA-N |
| Molecular Weight | 651.117 g/mol |
| SMILES | C1[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3(CC=C2C[C@](C1)(OC(CCCCCC\C=C\CCCCCCCCC)=O)[H])[H])[H])([C@@](CCCC(C)C)(C)[H])[H])C)[H])C |