| SpectraBase Spectrum ID |
IsCRRLYTubE |
| Name |
.alpha.-D-Xylo-oct-5-enofuranos-7-ulose, 6-bromo-5,6,8-trideoxy-1,2-o-(1-methylethylidene)-3-o-(phenylmethyl)- , (Z)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
396.057236771 u |
| Formula |
C18H21BrO5 |
| InChI |
InChI=1S/C18H21BrO5/c1-11(20)13(19)9-14-15(21-10-12-7-5-4-6-8-12)16-17(22-14)24-18(2,3)23-16/h4-9,14-17H,10H2,1-3H3/b13-9+/t14-,15+,16-,17-/m1/s1 |
| InChIKey |
IMUDUFDDODLJQE-QABJHQJUSA-N |
| Molecular Weight |
397.265 g/mol |
| SMILES |
[C@@]12([C@@](OC(O2)(C)C)(O[C@@]([C@@]1(OCC1=CC=CC=C1)[H])(\C=C/(C(=O)C)Br)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.830875 |
