| SpectraBase Spectrum ID |
Ei6NI7twto0 |
| Name |
Methyl ester of (1Z,2S,3E,7E,11Z,13R)-13-acetoxy-2,16-epoxy-16-oxocembra-1(15),3,7,11,-tetraen-20-oic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
404.219888744 u |
| Formula |
C23H32O6 |
| InChI |
InChI=1S/C23H32O6/c1-14-8-6-10-15(2)12-20-19(16(3)22(25)29-20)13-21(28-17(4)24)18(11-7-9-14)23(26)27-5/h8,11-12,16,19-21H,6-7,9-10,13H2,1-5H3/b14-8+,15-12-,18-11-/t16?,19?,20-,21+/m0/s1 |
| InChIKey |
NJYBZFPQFYPNER-GHYUTHKOSA-N |
| Molecular Weight |
404.503 g/mol |
| SMILES |
[C@@]1(\C(=C\CC\C(=C\CC\C(=C/[C@]2(C(C1)C(C(O2)=O)C)[H])C)C)C(=O)OC)(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.935716 |
