SpectraBase Spectrum ID |
5q9wLzR6rNf |
Name |
1-Phenanthrenepropanenitrile, 1,4,4A,4B,5,6,7,8,8A,9,10,10A-dodecahydro-2,4B,8,8,10A-pentamethyl-, [1S-(1.alpha.,4A.alpha.,4B.beta.,8A.alpha.,10A.beta.)]- |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
313.276950131 u |
Formula |
C22H35N |
InChI |
InChI=1S/C22H35N/c1-16-9-10-19-21(4,17(16)8-6-15-23)14-11-18-20(2,3)12-7-13-22(18,19)5/h9,17-19H,6-8,10-14H2,1-5H3/t17-,18-,19-,21-,22-/m0/s1 |
InChIKey |
CODAJVZQNDUZGW-PAPPXSOASA-N |
Molecular Weight |
313.529 g/mol |
SMILES |
[C@]12([C@@]([C@]3(CCCC([C@@]3(CC2)[H])(C)C)C)(CC=C([C@@]1(CCC#N)[H])C)[H])C |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.818583 |