| SpectraBase Compound ID | CjTyqkfDTI0 |
|---|---|
| InChI | InChI=1S/C29H50O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h19-24,30H,8-18H2,1-7H3/t19-,20+,21?,22?,23?,24?,26+,27+,28-,29-/m1/s1 |
| InChIKey | OZLVIJDGMACLBA-KEDSIAJSSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C29H50O |
| Exact Mass | 414.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IfqyG3QtFZi |
|---|---|
| Name | Isoadiantol B (22S)-30-norisohopan-22-ol) |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.386166229 u |
| Formula | C29H50O |
| InChI | InChI=1S/C29H50O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h19-24,30H,8-18H2,1-7H3/t19-,20+,21?,22?,23?,24?,26+,27+,28-,29-/m1/s1 |
| InChIKey | OZLVIJDGMACLBA-KEDSIAJSSA-N |
| Molecular Weight | 414.718 g/mol |
| SMILES | [C@@]12([C@]3(C([C@]4(CC[C@](C4CC3)([C@](O)(C)[H])[H])C)CCC1[C@]1(CCCC(C1CC2)(C)C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.918495 |