| SpectraBase Spectrum ID |
FaZfErR07xg |
| Name |
2-[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-Heptamethyl-3-oxidanyl-octacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
676.506675285 u |
| Formula |
C44H68O5 |
| InChI |
InChI=1S/C44H68O5/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-30-44(9,47)31-29-39-38(8)40(45)42(48-10)43(49-11)41(39)46/h18,20,22,24,26,28,47H,12-17,19,21,23,25,27,29-31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+ |
| InChIKey |
PLNVEKPYRYVQJV-UCDCYZMMSA-N |
| SMILES |
COC1=C(OC)C(=O)C(CCC(C)(O)CC\C=C/(C)CC\C=C/(C)CC\C=C/(C)CC\C=C/(C)CC\C=C/(C)CCC=C(C)C)=C(C)C1=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.944768 |
![2-[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-3-oxidanyl-octacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione](/api/spectrum/FaZfErR07xg/structure.png?h=300&w=458 "2-[(6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-3-oxidanyl-octacosa-6,10,14,18,22,26-hexaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione")
