| SpectraBase Spectrum ID |
9c1W0jooRBk |
| Name |
2,3-Secocholesta-4,8-diene-2-carbonitrile, 14-methyl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
409.370850517 u |
| Formula |
C29H47N |
| InChI |
InChI=1S/C29H47N/c1-8-23-13-14-26-25(27(23,5)17-10-20-30)16-19-28(6)24(15-18-29(26,28)7)22(4)12-9-11-21(2)3/h8,21-22,24H,9-19H2,1-7H3/b23-8+/t22-,24-,27+,28-,29?/m1/s1 |
| InChIKey |
MPDUPFIMLYIXOT-YRAUOPELSA-N |
| Molecular Weight |
409.702 g/mol |
| SMILES |
C12(C3=C([C@](CCC#N)(C)\C(CC3)=C\C)CC[C@@]1([C@@]([C@@](CCCC(C)C)(C)[H])(CC2)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.9169 |
