| SpectraBase Compound ID | CUJjCty2zy3 |
|---|---|
| InChI | InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20?,21-,24-,26+,27-,28+,29-/m1/s1/i6D2,16D2/t17?,20?,21-,24-,26+,27-,28+,29- |
| InChIKey | RMRJXGBAOAMLHD-XWXXVNQGSA-N |
| Mol Weight | 471.7 g/mol |
| Molecular Formula | C29H37D4NO4 |
| Exact Mass | 471.328666 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JIZDn5Z1LE0 |
|---|---|
| Name | Buprenorphine-D4 |
| Classification | Drug reference standard derivative |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 471.328665784 u |
| Formula | C29H37D4NO4 |
| InChI | InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20?,21-,24-,26+,27-,28+,29-/m1/s1/i6D2,16D2/t17?,20?,21-,24-,26+,27-,28+,29- |
| InChIKey | RMRJXGBAOAMLHD-XWXXVNQGSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 471.674 g/mol |
| Nominal Mass | 471 u |
| Quality | 936 |
| Retention Index | 3839 |
| SMILES | O[C@@](C1C[C@]23[C@]45C6=C(C(=CC=C6C[C@]3(N(C(C3C(C3)([D])[D])([D])[D])CC4)[H])O)O[C@]5([C@]1(CC2)OC)[H])(C(C)(C)C)C |
| SPLASH | splash10-001i-1679700000-b3715f4cf637bade31d0 |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | (12S,13R)-9-((2,2-2H2)cyclopropyl(2H2)methyl)((2S)-2-hydroxy-3,3-dimethylbutan-2-yl)methoxy-\r6,1,2-(epoxybutane[1,1,2,2,4]pentaylazanoethane[1,1,2]triyl)benzobenzen-1-ol |
| Technique | GC/MS |
| Wiley ID | DD2024_000371 |