| SpectraBase Compound ID | AYblwBIeiQc |
|---|---|
| InChI | InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29-/m1/s1 |
| InChIKey | DKOQYKRDCDCNOR-FYYQJAJYSA-N |
| Mol Weight | 577.0 g/mol |
| Molecular Formula | C29H33ClO10 |
| Exact Mass | 576.176225 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BwqiwFja60e |
|---|---|
| Name | Dapaglifozin 4ac P1706 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 576.176224953 u |
| Formula | C29H33ClO10 |
| InChI | InChI=1S/C29H33ClO10/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31/h7-12,14,25-29H,6,13,15H2,1-5H3/t25-,26+,27-,28+,29-/m1/s1 |
| InChIKey | DKOQYKRDCDCNOR-FYYQJAJYSA-N |
| Molecular Weight | 577.026 g/mol |
| SMILES | [C@]1(C2=CC=C(C(=C2)CC2=CC=C(OCC)C=C2)Cl)(O[C@@]([C@@](OC(C)=O)([C@@](OC(=O)C)([C@]1(OC(C)=O)[H])[H])[H])(COC(C)=O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.910806 |