| SpectraBase Spectrum ID |
CTNFmKwrPyd |
| Name |
.beta.,.beta.-Carotene, 5,8:5',8'-diepoxy-5,5',8,8'-tetrahydro-, (5R,5'S,8S,8'R)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
568.428031041 u |
| Formula |
C40H56O2 |
| InChI |
InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+/t33-,34-,39+,40+/m0/s1 |
| InChIKey |
JLFOTJPFBATTLK-CVPJBKIRSA-N |
| Molecular Weight |
568.886 g/mol |
| SMILES |
C1=2[C@](O[C@@](C2)(\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\([C@@]2(C=C3C(CCC[C@]3(O2)C)(C)C)[H])C)C)C)C)[H])(CCCC1(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963606 |
