| SpectraBase Compound ID | 4emQ25X2j7Q |
|---|---|
| InChI | InChI=1S/C27H29N3O3/c1-5-26(3,4)27-16-22-23(32)28-20(15-18-11-7-6-8-12-18)24(33)30(22)25(27)29(17(2)31)21-14-10-9-13-19(21)27/h5-14,20,22,25H,1,15-16H2,2-4H3,(H,28,32)/t20-,22-,25-,27+/m0/s1 |
| InChIKey | UHFSGFDEMVYYRX-YSDDDFLKSA-N |
| Mol Weight | 443.55 g/mol |
| Molecular Formula | C27H29N3O3 |
| Exact Mass | 443.220892 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2jZ1wr06Uh7 |
|---|---|
| Name | Fructigenine-A |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 443.220891803 u |
| Formula | C27H29N3O3 |
| InChI | InChI=1S/C27H29N3O3/c1-5-26(3,4)27-16-22-23(32)28-20(15-18-11-7-6-8-12-18)24(33)30(22)25(27)29(17(2)31)21-14-10-9-13-19(21)27/h5-14,20,22,25H,1,15-16H2,2-4H3,(H,28,32)/t20-,22-,25-,27+/m0/s1 |
| InChIKey | UHFSGFDEMVYYRX-YSDDDFLKSA-N |
| Molecular Weight | 443.547 g/mol |
| SMILES | C1(=O)N[C@](C(=O)N2[C@@]3(N(C4=CC=CC=C4[C@@]3(C[C@@]12[H])C(C)(C)C=C)C(=O)C)[H])(CC1=CC=CC=C1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.864875 |