| SpectraBase Compound ID | IqSrCmGWrkq |
|---|---|
| InChI | InChI=1S/C28H46N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,17,19,21-25H,9-16H2,1-7H3,(H,29,31)/b18-8+/t19-,21-,22-,23+,24-,25-,27-,28+/m0/s1 |
| InChIKey | PKBOVSZNYCEPIO-FMOGVYJDSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C28H46N2O |
| Exact Mass | 426.361014 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1XqtiIIoHsb |
|---|---|
| Name | Salignarine-E;(20S)-20-(dimethylamino)-3-beta-(tigloylamino)-pregn-4-ene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.361014108 u |
| Formula | C28H46N2O |
| InChI | InChI=1S/C28H46N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,17,19,21-25H,9-16H2,1-7H3,(H,29,31)/b18-8+/t19-,21-,22-,23+,24-,25-,27-,28+/m0/s1 |
| InChIKey | PKBOVSZNYCEPIO-FMOGVYJDSA-N |
| Molecular Weight | 426.689 g/mol |
| SMILES | [C@@]1(NC(=O)\C(C)=C\C)(CC[C@]2(C(=C1)CC[C@@]1([C@@]2(CC[C@@]2(C)[C@]1(CC[C@@]2([C@](C)(N(C)C)[H])[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.961559 |