| SpectraBase Spectrum ID |
8B1KjXYNnOU |
| Name |
Warfarin-m (di-ho-) 3et P1517 |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
424.188588616 u |
| Formula |
C25H28O6 |
| InChI |
InChI=1S/C25H28O6/c1-5-28-18-10-8-17(9-11-18)20(14-16(4)26)23-24(30-7-3)21-15-19(29-6-2)12-13-22(21)31-25(23)27/h8-13,15,20H,5-7,14H2,1-4H3 |
| InChIKey |
TYJGKKMXPHZGCZ-UHFFFAOYSA-N |
| Molecular Weight |
424.493 g/mol |
| SMILES |
C1(=C(C2=C(C=CC(=C2)OCC)OC1=O)OCC)C(C=1C=CC(=CC1)OCC)CC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.821096 |
