| SpectraBase Spectrum ID |
KNnTrR1brHc |
| Name |
Multifidin, 4ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
427.147845999 u |
| Formula |
C19H25NO10 |
| InChI |
InChI=1S/C19H25NO10/c1-10(8-20)6-7-25-19-18(29-14(5)24)17(28-13(4)23)16(27-12(3)22)15(30-19)9-26-11(2)21/h6,15-19H,7,9H2,1-5H3/b10-6-/t15-,16-,17+,18-,19-/m1/s1 |
| InChIKey |
OEYKBXRJBKEGCC-DFEOIXBOSA-N |
| Molecular Weight |
427.406 g/mol |
| SMILES |
C\C(=C\CO[C@@]1(O[C@](COC(C)=O)([C@@](OC(C)=O)([C@](OC(C)=O)([C@]1(OC(C)=O)[H])[H])[H])[H])[H])C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.975839 |
