| SpectraBase Compound ID | 1Lrs7hmkeQg |
|---|---|
| InChI | InChI=1S/C25H32O14/c1-10-7-16(30)19-15(23(31)32-6)8-34-24(18(10)19)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)17(38-25)9-33-11(2)26/h8,10,17-22,24-25H,7,9H2,1-6H3/t10-,17-,18?,19?,20-,21+,22-,24+,25+/m1/s1 |
| InChIKey | PZKUTMWIVOUUJH-BQLFLAKLSA-N |
| Mol Weight | 556.5 g/mol |
| Molecular Formula | C25H32O14 |
| Exact Mass | 556.179206 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | FBOf8OmRt7c |
|---|---|
| Name | Verbenalin, 4ac derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 556.179205696 u |
| Formula | C25H32O14 |
| InChI | InChI=1S/C25H32O14/c1-10-7-16(30)19-15(23(31)32-6)8-34-24(18(10)19)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)17(38-25)9-33-11(2)26/h8,10,17-22,24-25H,7,9H2,1-6H3/t10-,17-,18?,19?,20-,21+,22-,24+,25+/m1/s1 |
| InChIKey | PZKUTMWIVOUUJH-BQLFLAKLSA-N |
| Molecular Weight | 556.517 g/mol |
| SMILES | C=1(C2C(C[C@](C2[C@](O[C@]2([C@@]([C@]([C@](OC(=O)C)([C@](O2)(COC(=O)C)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])(OC1)[H])(C)[H])=O)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.842977 |