| SpectraBase Spectrum ID |
81kkbkQs13C |
| Name |
L-Dopa, methyl ester, N,o,o'-tri(trifluoroacetyl)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
499.031355126 u |
| Formula |
C16H10F9NO7 |
| InChI |
InChI=1S/C16H10F9NO7/c1-31-10(27)7(26-11(28)14(17,18)19)4-6-2-3-8(32-12(29)15(20,21)22)9(5-6)33-13(30)16(23,24)25/h2-3,5,7H,4H2,1H3,(H,26,28)/t7-/m0/s1 |
| InChIKey |
UBTHGSBUVNETMX-ZETCQYMHSA-N |
| Molecular Weight |
499.242 g/mol |
| SMILES |
C([C@@](C(OC)=O)(NC(C(F)(F)F)=O)[H])C1=CC(OC(C(F)(F)F)=O)=C(C=C1)OC(C(F)(F)F)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.802825 |
