| SpectraBase Compound ID | HcXBXFQd9J9 |
|---|---|
| InChI | InChI=1S/C40H52O6/c1-3-35-37(19-33(1)39-21-27-13-28(22-39)15-29(14-27)23-39)45-11-7-42-8-12-46-38-20-34(2-4-36(38)44-10-6-41-5-9-43-35)40-24-30-16-31(25-40)18-32(17-30)26-40/h1-4,19-20,27-32H,5-18,21-26H2/t27-,28+,29-,30?,31?,32?,39-,40? |
| InChIKey | ANSIGIXPSPMRBV-MQVCQRFRSA-N |
| Mol Weight | 628.9 g/mol |
| Molecular Formula | C40H52O6 |
| Exact Mass | 628.376389 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ALR4rpQRZkc |
|---|---|
| Name | 2,17-Diadamantyldibenzo-18-crown-6 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 628.376389388 u |
| Formula | C40H52O6 |
| InChI | InChI=1S/C40H52O6/c1-3-35-37(19-33(1)39-21-27-13-28(22-39)15-29(14-27)23-39)45-11-7-42-8-12-46-38-20-34(2-4-36(38)44-10-6-41-5-9-43-35)40-24-30-16-31(25-40)18-32(17-30)26-40/h1-4,19-20,27-32H,5-18,21-26H2/t27-,28+,29-,30?,31?,32?,39-,40? |
| InChIKey | ANSIGIXPSPMRBV-MQVCQRFRSA-N |
| Molecular Weight | 628.850 g/mol |
| SMILES | C12(C3=CC=4OCCOCCOC=5C=C(C67C[C@]8(C[C@@](C6)(C[C@@](C7)(C8)[H])[H])[H])C=CC5OCCOCCOC4C=C3)CC3CC(C1)CC(C2)C3 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855186 |