| SpectraBase Spectrum ID |
3pmWcnLcNdE |
| Name |
Methyl-5-o-acetyl-3,4-o-isopropylidene-(-)-shikimate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
270.110338294 u |
| Formula |
C13H18O6 |
| InChI |
InChI=1S/C13H18O6/c1-7(14)17-9-5-8(12(15)16-4)6-10-11(9)19-13(2,3)18-10/h6,9-11H,5H2,1-4H3/t9-,10-,11+/m1/s1 |
| InChIKey |
QUCISDCTZZNDBF-MXWKQRLJSA-N |
| Molecular Weight |
270.281 g/mol |
| SMILES |
[C@@]12(OC(O[C@@]2(C=C(C[C@]1(OC(=O)C)[H])C(=O)OC)[H])(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.925331 |
