| SpectraBase Spectrum ID |
EhEXREQahbD |
| Name |
(2S,1R)-{[2(S)-(benzylsulfanyl)-2'-phenylethyl]heptyl}-[2-(methoxymethyl)pyrrolidin-1-yl]amine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.301785153 u |
| Formula |
C28H42N2OS |
| InChI |
InChI=1S/C28H42N2OS/c1-3-4-7-18-28(32-23-25-15-10-6-11-16-25)27(20-19-24-13-8-5-9-14-24)29-30-21-12-17-26(30)22-31-2/h5-6,8-11,13-16,26-29H,3-4,7,12,17-23H2,1-2H3/t26-,27+,28-/m0/s1 |
| InChIKey |
CIQUCRXOTFWGDP-IARZGTGTSA-N |
| Molecular Weight |
454.717 g/mol |
| SMILES |
[C@](NN1[C@](COC)(CCC1)[H])(CCC1=CC=CC=C1)([C@@](SCC1=CC=CC=C1)(CCCCC)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926056 |
![(2S,1R)-{[2(S)-(benzylsulfanyl)-2'-phenylethyl]heptyl}-[2-(methoxymethyl)pyrrolidin-1-yl]amine](/api/spectrum/EhEXREQahbD/structure.png?h=300&w=458 "(2S,1R)-{[2(S)-(benzylsulfanyl)-2'-phenylethyl]heptyl}-[2-(methoxymethyl)pyrrolidin-1-yl]amine")
