| SpectraBase Compound ID | 2YjawusdGU6 |
|---|---|
| InChI | InChI=1S/C40H55ClO4/c1-27(17-13-19-29(3)21-34(41)36-30(4)22-32(42)23-38(36,8)9)15-11-12-16-28(2)18-14-20-31(5)40(44)26-35-37(6,7)24-33(43)25-39(35,10)45-40/h11-21,26,32-33,42-44H,22-25H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,31-20+,34-21- |
| InChIKey | MRXDRBZHXIBVEG-BLFSMMCZSA-N |
| Mol Weight | 635.3 g/mol |
| Molecular Formula | C40H55ClO4 |
| Exact Mass | 634.378888 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 22DxZ5l6pcW |
|---|---|
| Name | 7'-Chloro-5,8-epoxy-5,8-dihydro-.beta.,.beta.-carotene-3,8,3'-triol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 634.378887947 u |
| Formula | C40H55ClO4 |
| InChI | InChI=1S/C40H55ClO4/c1-27(17-13-19-29(3)21-34(41)36-30(4)22-32(42)23-38(36,8)9)15-11-12-16-28(2)18-14-20-31(5)40(44)26-35-37(6,7)24-33(43)25-39(35,10)45-40/h11-21,26,32-33,42-44H,22-25H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,31-20+,34-21- |
| InChIKey | MRXDRBZHXIBVEG-BLFSMMCZSA-N |
| Molecular Weight | 635.329 g/mol |
| SMILES | C12(C(=CC(O2)(\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\(C2=C(CC(CC2(C)C)O)C)Cl)C)C)C)C)O)C(C)(C)CC(C1)O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.908384 |