| SpectraBase Compound ID | BBDHlUwB296 |
|---|---|
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-18,21,24-27,29-30H,3,7-8,10,12-16H2,1-2,4-6H3/t21?,24-,25+,26-,27+,28+/m0/s1 |
| InChIKey | GKFHBWBDOADOEV-QEYRBAEMSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C28H44O2 |
| Exact Mass | 412.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 440fvG6sDe9 |
|---|---|
| Name | Calicoferol-C |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.334130655 u |
| Formula | C28H44O2 |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-18,21,24-27,29-30H,3,7-8,10,12-16H2,1-2,4-6H3/t21?,24-,25+,26-,27+,28+/m0/s1 |
| InChIKey | GKFHBWBDOADOEV-QEYRBAEMSA-N |
| Molecular Weight | 412.658 g/mol |
| SMILES | [C@@]1(O)([C@]([C@]2([C@@]([C@](CC2)(C(CCC(=C)C(C)C)C)[H])(CC1)C)[H])(CCC=1C(=CC=C(C1)O)C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.854792 |