| SpectraBase Spectrum ID |
1l38vTqLO7 |
| Name |
Methyl 4-((E)-3-((3S)-adamantan-1-yl)buta-1,3-dien-1-yl)benzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.193280075 u |
| Formula |
C22H26O2 |
| InChI |
InChI=1S/C22H26O2/c1-15(3-4-16-5-7-20(8-6-16)21(23)24-2)22-12-17-9-18(13-22)11-19(10-17)14-22/h3-8,17-19H,1,9-14H2,2H3/b4-3+/t17-,18+,19-,22- |
| InChIKey |
XLUPVWZLHZGWDO-SEMUTPSBSA-N |
| Molecular Weight |
322.448 g/mol |
| SMILES |
C1[C@]2(CC3(C[C@@]1(C[C@](C3)(C2)[H])[H])C(\C=C\C1=CC=C(C=C1)C(OC)=O)=C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.83836 |
