| SpectraBase Compound ID | 3HvP8WnC0YW |
|---|---|
| InChI | InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 |
| InChIKey | JALVTHFTYRPDMB-HRRTYWNUSA-N |
| Mol Weight | 399.7 g/mol |
| Molecular Formula | C27H45NO |
| Exact Mass | 399.350115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IfTxCrVG8mG |
|---|---|
| Name | Demissidine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 399.350115072 u |
| Formula | C27H45NO |
| InChI | InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 |
| InChIKey | JALVTHFTYRPDMB-HRRTYWNUSA-N |
| Molecular Weight | 399.663 g/mol |
| SMILES | [C@@]12(N3[C@@]([C@]([C@@]2([C@]2(CC[C@@]4([C@]5(CC[C@@](C[C@@]5(CC[C@]4([C@@]2(C1)[H])[H])[H])(O)[H])C)[H])C)[H])(C)[H])(CC[C@@](C3)(C)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930627 |