| SpectraBase Spectrum ID |
BRQAfcbHDvQ |
| Name |
N,o,o-Tris(pentafluoropropionyl)-L-3,4-dihydroxyphenylalanine isopropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
677.053074233 u |
| Formula |
C21H14F15NO7 |
| InChI |
InChI=1S/C21H14F15NO7/c1-7(2)42-12(38)9(37-13(39)16(22,23)19(28,29)30)5-8-3-4-10(43-14(40)17(24,25)20(31,32)33)11(6-8)44-15(41)18(26,27)21(34,35)36/h3-4,6-7,9H,5H2,1-2H3,(H,37,39) |
| InChIKey |
GDESYZIQDFJABU-UHFFFAOYSA-N |
| Molecular Weight |
677.319 g/mol |
| SMILES |
CC(OC(C(NC(=O)C(C(F)(F)F)(F)F)CC1=CC=C(C(OC(=O)C(C(F)(F)F)(F)F)=C1)OC(C(C(F)(F)F)(F)F)=O)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.80258 |
