| SpectraBase Spectrum ID |
CCn3OTF5Wts |
| Name |
cycloshiromodiol-8-O-angelate |
| Alternate Name(s) |
(3S,3aS,4R,5R,6S)-3,6-dihydroxy-5-isopropyl-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydro-4-azulenyl (2E)-2-methyl-2-butenoate |
| CAS Registry Number |
105072-06-8 |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C20H32O4 |
| InChI |
InChI=1S/C20H32O4/c1-7-12(4)19(22)24-18-16(11(2)3)15(21)10-13(5)14-8-9-20(6,23)17(14)18/h7,11,15-18,21,23H,8-10H2,1-6H3/b12-7+/t15-,16+,17-,18+,20-/m0/s1 |
| InChIKey |
BPKCXGPRSBYHTJ-NRJACAKJSA-N |
| Molecular Weight |
336.472 g/mol |
| SMILES |
O[C@@]1([C@]([C@]([C@]2([C@](CCC2=C(C1)C)(O)C)[H])(OC(\C(=C\C)C)=O)[H])(C(C)C)[H])[H] |
| SPLASH |
splash10-001i-9000000000-a96b62885622d941e206 |
| Source of Spectrum |
KC-1986-1370-18 |
| Wiley ID |
1332568 |
