| SpectraBase Compound ID | 7ncKAYwUD2H |
|---|---|
| InChI | InChI=1S/C26H41NO4/c1-8-19(2)17-20(3)11-9-10-12-26(31-22(5)29)25(27(6)7)18-23-13-15-24(16-14-23)30-21(4)28/h9,11,13-16,19-20,25-26H,8,10,12,17-18H2,1-7H3/b11-9+/t19-,20+,25+,26-/m1/s1 |
| InChIKey | OIPCFLIIIWFKPQ-ZODLRZGQSA-N |
| Mol Weight | 431.6 g/mol |
| Molecular Formula | C26H41NO4 |
| Exact Mass | 431.303559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AbZTPgTnvYG |
|---|---|
| Name | Antibiotic jm 971A, 2ac derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 431.303558800 u |
| Formula | C26H41NO4 |
| InChI | InChI=1S/C26H41NO4/c1-8-19(2)17-20(3)11-9-10-12-26(31-22(5)29)25(27(6)7)18-23-13-15-24(16-14-23)30-21(4)28/h9,11,13-16,19-20,25-26H,8,10,12,17-18H2,1-7H3/b11-9+/t19-,20+,25+,26-/m1/s1 |
| InChIKey | OIPCFLIIIWFKPQ-ZODLRZGQSA-N |
| Molecular Weight | 431.617 g/mol |
| SMILES | C1(=CC=C(C=C1)OC(=O)C)C[C@@]([C@](OC(=O)C)(CC\C=C\[C@@](C[C@@](CC)(C)[H])(C)[H])[H])(N(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.918013 |