| SpectraBase Compound ID | JthnekpPW29 |
|---|---|
| InChI | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 |
| InChIKey | JFSHUTJDVKUMTJ-QHPUVITPSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C30H50O |
| Exact Mass | 426.386166 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8FuTRwejgwq |
|---|---|
| Name | alpha-Amyrin |
| CAS Registry Number | 638-95-9 |
| Classification | Triterpene |
| Comments | Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 426.386166229 u |
| Formula | C30H50O |
| InChI | InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 |
| InChIKey | JFSHUTJDVKUMTJ-QHPUVITPSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 426.729 g/mol |
| Nominal Mass | 426 u |
| Quality | 964 |
| Retention Index | 3229 |
| SMILES | O[C@@]1(C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[H] |
| SPLASH | splash10-014i-5950000000-e9935fc0440725ec9bff |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a, \r5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Technique | GC/MS |
| Wiley ID | DD2024_032278 |