| SpectraBase Spectrum ID |
2UT9GCzWyy4 |
| Name |
Semagacestat, N,N,o-tris-methyl |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
403.247106551 u |
| Formula |
C22H33N3O4 |
| InChI |
InChI=1S/C22H33N3O4/c1-14(2)19(29-7)22(28)24(5)15(3)20(26)25(6)18-17-11-9-8-10-16(17)12-13-23(4)21(18)27/h8-11,14-15,18-19H,12-13H2,1-7H3/t15-,18-,19-/m0/s1 |
| InChIKey |
UTAYCUHPETWILN-SNRMKQJTSA-N |
| Molecular Weight |
403.523 g/mol |
| SMILES |
C([C@](C(C)C)(OC)[H])(=O)N([C@](C(N([C@@]1(C(N(CCC2=C1C=CC=C2)C)=O)[H])C)=O)(C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.834976 |
