| SpectraBase Spectrum ID |
TblAX39AvD |
| Name |
5,6,7,8,9,10-Hexahydro-2H,20H-thioxantheno[2,3-B]-(1,4-dioxa-7,10,13-triaza)cyclopentadecene-3,11,20(4H,12H)-trione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
427.120191957 u |
| Formula |
C21H21N3O5S |
| InChI |
InChI=1S/C21H21N3O5S/c25-19-11-28-15-9-14-18(30-17-4-2-1-3-13(17)21(14)27)10-16(15)29-12-20(26)24-8-6-22-5-7-23-19/h1-4,9-10,22H,5-8,11-12H2,(H,23,25)(H,24,26) |
| InChIKey |
LVEHJTIBUXLREY-UHFFFAOYSA-N |
| Molecular Weight |
427.475 g/mol |
| SMILES |
C1=2C(C3=C(C=CC=C3)SC1=CC=1OCC(NCCNCCNC(COC1C2)=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.85099 |
![5,6,7,8,9,10-Hexahydro-2H,20H-thioxantheno[2,3-b]-(1,4-dioxa-7,10,13-triaza)cyclopentadecene-3,11,20(4H,12H)-trione](/api/spectrum/TblAX39AvD/structure.png?h=300&w=458 "5,6,7,8,9,10-Hexahydro-2H,20H-thioxantheno[2,3-b]-(1,4-dioxa-7,10,13-triaza)cyclopentadecene-3,11,20(4H,12H)-trione")
