| SpectraBase Spectrum ID |
7X6w4j9iRQn |
| Name |
1-Nitro-1-deoxy-D-manno-L-gluco-octitol, heptaacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
565.164283906 u |
| Formula |
C22H31NO16 |
| InChI |
InChI=1S/C22H31NO16/c1-10(24)34-9-18(36-12(3)26)21(38-14(5)28)22(39-15(6)29)20(37-13(4)27)16(7-19(30)31)17(8-23(32)33)35-11(2)25/h16-18,20-22H,7-9H2,1-6H3,(H,30,31) |
| InChIKey |
WDHASYQYJVCEDS-UHFFFAOYSA-N |
| Molecular Weight |
565.481 g/mol |
| SMILES |
C(N(=O)=O)C(OC(=O)C)C(CC(O)=O)C(OC(C)=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.978842 |
