| SpectraBase Spectrum ID |
DD4OT8nFvky |
| Name |
Ilicicolin A, 2ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
474.217301922 u |
| Formula |
C27H35ClO5 |
| InChI |
InChI=1S/C27H35ClO5/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-23-26(32-21(6)30)24(16-29)20(5)25(28)27(23)33-22(7)31/h10,12,14,16H,8-9,11,13,15H2,1-7H3/b18-12+,19-14+ |
| InChIKey |
XSRJVCDDLGAUAZ-IJNKXORISA-N |
| Molecular Weight |
475.025 g/mol |
| SMILES |
CC(=O)OC=1C(=C(C(Cl)=C(C)C1C=O)OC(C)=O)C\C=C/(C)CC\C=C/(C)CCC=C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.87575 |
