| SpectraBase Compound ID | KDUkejb4iYi |
|---|---|
| InChI | InChI=1S/C31H48O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22?,23-,25+,28+,29-,30-,31+/m1/s1 |
| InChIKey | OGCQKMJALQHROV-YQZWOBEYSA-N |
| Mol Weight | 468.7 g/mol |
| Molecular Formula | C31H48O3 |
| Exact Mass | 468.360345 g/mol |
Mass Spectrum (GC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | BPQD8w1awf5 |
|---|---|
| Name | METHYL 3-OXOURS-12-EN-28-OATE |
| CAS Registry Number | 989-72-0 |
| Copyright | Copyright © 2011-2024 Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 468.360345403 u |
| Formula | C31H48O3 |
| InChI | InChI=1S/C31H48O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22?,23-,25+,28+,29-,30-,31+/m1/s1 |
| InChIKey | OGCQKMJALQHROV-YQZWOBEYSA-N |
| Molecular Weight | 468.722 g/mol |
| Nominal Mass | 468 u |
| Number of Peaks | 234 |
| SMILES | C1(CC[C@@]2([C@]3(CC=C4[C@@]5([C@]([C@@](CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C(=O)OC)(C)[H])(C)[H])[H])[H])C)=O |
| SPLASH | splash10-0ik9-7960100000-8e0e5896a0c7544b7729 |
| Source File Reference | LMCM-70627-911Z |
| Source of Spectrum | Prof. J. Seibl; ETH Zurich, Switzerland |
| Synonyms | 1,2,6A,6B,9,9,12A-HEPTAMETHYL-10-OXO-1,3,4,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-OCTADECAHYDRO-2H-PICENE-4A-CARBOXYLIC ACID METHYL ESTER methyl (1S,2R,4aS,6aS,6bR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
| Wiley ID | 8_13848 |