| SpectraBase Compound ID | Lrl54aF3fbM |
|---|---|
| InChI | InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19-,20-,21+/m1/s1 |
| InChIKey | JVHXJTBJCFBINQ-ONUIULTDSA-N |
| Mol Weight | 408.88 g/mol |
| Molecular Formula | C21H25ClO6 |
| Exact Mass | 408.133966 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5At4OvfEec6 |
|---|---|
| Name | Dapaglifozin P1471 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.133966219 u |
| Formula | C21H25ClO6 |
| InChI | InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19-,20-,21+/m1/s1 |
| InChIKey | JVHXJTBJCFBINQ-ONUIULTDSA-N |
| Molecular Weight | 408.878 g/mol |
| SMILES | [C@]1([C@@]([C@@]([C@@]([C@](O1)(CO)[H])(O)[H])(O)[H])(O)[H])(C1=CC=C(C(=C1)CC1=CC=C(C=C1)OCC)Cl)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891424 |