| SpectraBase Spectrum ID |
CGlpzJpVen4 |
| Name |
(1E,5E,7E,11E,13E,15E,17E)-7,12,16-Trimethyl-3-methylene-1,18-bis(2,6,6-trimethyl-1-cyclohexenyl)-4-octadeca-1,5,7,11,13,15,17-heptaen-9-ynol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
550.417466358 u |
| Formula |
C40H54O |
| InChI |
InChI=1S/C40H54O/c1-30(18-13-19-32(3)22-25-36-33(4)20-14-28-39(36,7)8)16-11-12-17-31(2)23-27-38(41)35(6)24-26-37-34(5)21-15-29-40(37,9)10/h13,16-19,22-27,38,41H,6,14-15,20-21,28-29H2,1-5,7-10H3/b18-13+,25-22+,26-24+,27-23+,30-16+,31-17+,32-19+ |
| InChIKey |
RHXTXTHXXQCSQL-UEWGOTIASA-N |
| Molecular Weight |
550.871 g/mol |
| SMILES |
C1(\C=C\C(C(\C=C\C(=C\C#C\C=C\(\C=C\C=C\(\C=C\C2=C(CCCC2(C)C)C)C)C)C)O)=C)=C(CCCC1(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.982388 |
