| SpectraBase Spectrum ID |
7H9NjMbnNGd |
| Name |
3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine, N,o,o'-tri(ethoxycarbonyl)-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
441.163496063 u |
| Formula |
C20H27NO10 |
| InChI |
InChI=1S/C20H27NO10/c1-6-27-17(23)21-20(4,16(22)26-5)12-13-9-10-14(30-18(24)28-7-2)15(11-13)31-19(25)29-8-3/h9-11H,6-8,12H2,1-5H3,(H,21,23) |
| InChIKey |
QBDCDLFQZUAVAI-UHFFFAOYSA-N |
| Molecular Weight |
441.433 g/mol |
| SMILES |
C1=CC(=CC(=C1OC(OCC)=O)OC(OCC)=O)CC(C(OC)=O)(C)NC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959996 |
