| SpectraBase Spectrum ID |
LmEUk3ANgml |
| Name |
Desthiobenzylpenicillin methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.157957192 u |
| Formula |
C17H22N2O4 |
| InChI |
InChI=1S/C17H22N2O4/c1-11(2)15(17(22)23-3)19-10-13(16(19)21)18-14(20)9-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3,(H,18,20)/t13-,15+/m0/s1 |
| InChIKey |
JIRPFVZVKKVFKC-DZGCQCFKSA-N |
| Molecular Weight |
318.373 g/mol |
| SMILES |
C1(N(C[C@@]1(NC(=O)CC1=CC=CC=C1)[H])[C@@](C(=O)OC)(C(C)C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.971892 |
