| SpectraBase Spectrum ID |
cZCJJ1bdF0 |
| Name |
1-Piperidinecarboxylic acid, 3,4,5-tris(acetyloxy)-2-[bis(ethylthio)methyl]-, phenylmethyl ester, [2S-(2.alpha.,3.alpha.,4.alpha.,5.alpha.)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
527.164759367 u |
| Formula |
C24H33NO8S2 |
| InChI |
InChI=1S/C24H33NO8S2/c1-6-34-23(35-7-2)20-22(33-17(5)28)21(32-16(4)27)19(31-15(3)26)13-25(20)24(29)30-14-18-11-9-8-10-12-18/h8-12,19-23H,6-7,13-14H2,1-5H3/t19-,20+,21-,22+/m1/s1 |
| InChIKey |
AYEJOEBUIPSFOG-MBDNFAEBSA-N |
| Molecular Weight |
527.647 g/mol |
| SMILES |
[C@]1(N(C[C@]([C@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])C(OCC=1C=CC=CC1)=O)(C(SCC)SCC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952578 |
![1-Piperidinecarboxylic acid, 3,4,5-tris(acetyloxy)-2-[bis(ethylthio)methyl]-, phenylmethyl ester, [2S-(2.alpha.,3.alpha.,4.alpha.,5.alpha.)]-](/api/spectrum/cZCJJ1bdF0/structure.png?h=300&w=458 "1-Piperidinecarboxylic acid, 3,4,5-tris(acetyloxy)-2-[bis(ethylthio)methyl]-, phenylmethyl ester, [2S-(2.alpha.,3.alpha.,4.alpha.,5.alpha.)]-")
