| SpectraBase Compound ID | 30pjGzSBkfB |
|---|---|
| InChI | InChI=1S/C26H27F14NO4/c1-20(2,3)41(18(42)21(27,28)23(31,32)25(35,36)37)12-15(45-19(43)22(29,30)24(33,34)26(38,39)40)13-44-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3 |
| InChIKey | DBKXCRGKXUVQJW-UHFFFAOYSA-N |
| Mol Weight | 683.48 g/mol |
| Molecular Formula | C26H27F14NO4 |
| Exact Mass | 683.171653 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5iUugYqEpNC |
|---|---|
| Name | Penbutolol, N,o-bis-heptafluorobutyryl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 683.171652631 u |
| Formula | C26H27F14NO4 |
| InChI | InChI=1S/C26H27F14NO4/c1-20(2,3)41(18(42)21(27,28)23(31,32)25(35,36)37)12-15(45-19(43)22(29,30)24(33,34)26(38,39)40)13-44-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3 |
| InChIKey | DBKXCRGKXUVQJW-UHFFFAOYSA-N |
| Molecular Weight | 683.483 g/mol |
| SMILES | CC(C)(C)N(C(=O)C(C(F)(C(F)(F)F)F)(F)F)CC(COC1=C(C=CC=C1)C1CCCC1)OC(C(F)(C(C(F)(F)F)(F)F)F)=O |