| SpectraBase Compound ID | AJ5PsMvO0dL |
|---|---|
| InChI | InChI=1S/C30H50O/c1-7-19-31-24-15-17-29(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)30(27,6)18-16-28(25)29/h7,11,21-22,24-28H,1,8-10,12-20H2,2-6H3/t22-,24?,25?,26-,27?,28?,29+,30-/m1/s1 |
| InChIKey | MPJBYAALTOAQCT-INTZEIPQSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C30H50O |
| Exact Mass | 426.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9eCFEcw83Un |
|---|---|
| Name | Allyl cholesteryl ether |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.386166229 u |
| Formula | C30H50O |
| InChI | InChI=1S/C30H50O/c1-7-19-31-24-15-17-29(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)30(27,6)18-16-28(25)29/h7,11,21-22,24-28H,1,8-10,12-20H2,2-6H3/t22-,24?,25?,26-,27?,28?,29+,30-/m1/s1 |
| InChIKey | MPJBYAALTOAQCT-INTZEIPQSA-N |
| Molecular Weight | 426.729 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OCC=C)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.935734 |