| SpectraBase Compound ID | Dr5Zan5NREc |
|---|---|
| InChI | InChI=1S/C37H68O6/c1-3-4-5-6-7-12-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-11-9-8-10-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33+,34+,35+,36+/m0/s1 |
| InChIKey | JOHOCUBTTQAHLI-URCADZRVSA-N |
| Mol Weight | 608.9 g/mol |
| Molecular Formula | C37H68O6 |
| Exact Mass | 608.50159 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Cqp01RMguA3 |
|---|---|
| Name | Calamistrin-C |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.501589904 u |
| Formula | C37H68O6 |
| InChI | InChI=1S/C37H68O6/c1-3-4-5-6-7-12-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-11-9-8-10-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33+,34+,35+,36+/m0/s1 |
| InChIKey | JOHOCUBTTQAHLI-URCADZRVSA-N |
| Molecular Weight | 608.945 g/mol |
| SMILES | [C@](O)(CCCCCCCCCC)([C@]1(CC[C@@](O1)([C@](O)(CCCCCC(O)CCCCCCCCCCC1=C[C@](C)(OC1=O)[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.862451 |