| SpectraBase Spectrum ID |
5WvZ39vaEpx |
| Name |
(9'Z,3S,5S,6R,3'S,5'S,6'R)-5,6:5',6'-Diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
600.417860279 u |
| Formula |
C40H56O4 |
| InChI |
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37-,38-,39+,40+/m0/s1 |
| InChIKey |
SZCBXWMUOPQSOX-CWEFTDMUSA-N |
| Molecular Weight |
600.884 g/mol |
| SMILES |
[C@]12(O[C@]2(C[C@](CC1(C)C)(O)[H])C)\C=C\C(=C/C=C/C(=C/C=C/C=C/(\C=C\C=C\(\C=C\[C@]12C(C)(C)C[C@@](C[C@@]2(O1)C)(O)[H])C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934237 |
