| SpectraBase Spectrum ID |
AYr8M2qZ3aV |
| Name |
(1S,2R,3S,4S,5S,6R)-6-Acetamido-4-(acetoxymethyl)-4-hydroxy-5-iodocyclohexane-1,2,3-triyl triacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
529.044490967 u |
| Formula |
C17H24INO10 |
| InChI |
InChI=1S/C17H24INO10/c1-7(20)19-12-13(27-9(3)22)14(28-10(4)23)16(29-11(5)24)17(25,15(12)18)6-26-8(2)21/h12-16,25H,6H2,1-5H3,(H,19,20)/t12-,13+,14-,15+,16+,17-/m1/s1 |
| InChIKey |
DYSSBJUMCBZTQD-IAFLNBNSSA-N |
| Molecular Weight |
529.280 g/mol |
| SMILES |
[C@@]1([C@]([C@](OC(=O)C)([C@]([C@]([C@@]1(I)[H])(NC(=O)C)[H])(OC(=O)C)[H])[H])(OC(=O)C)[H])(COC(=O)C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.98138 |
