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(2S,3R,4S)-1-Isopropylidene-2-(2"-cyanoethyl)-3-[4',8',12'-trimethyltrideca-3',7',11'-trienyl]-3,4-dimethylcyclohex-5-ene

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

(2S,3R,4S)-1-Isopropylidene-2-(2"-cyanoethyl)-3-[4',8',12'-trimethyltrideca-3',7',11'-trienyl]-3,4-dimethylcyclohex-5-ene
SpectraBase Compound ID F3qLzFKTwkX
InChI InChI=1S/C30H47N/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,19-20,27,29H,9-12,14,16,18,21H2,1-8H3/b25-15+,26-17+/t27-,29+,30+/m0/s1
InChIKey TZFHPAFHLHZYTB-XXWDTJAXSA-N
Mol Weight 421.7 g/mol
Molecular Formula C30H47N
Exact Mass 421.370851 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1hKt0QcqqvV
Name (2S,3R,4S)-1-Isopropylidene-2-(2''-cyanoethyl)-3-[4',8',12'-trimethyltrideca-3',7',11'-trienyl]-3,4-dimethylcyclohex-5-ene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 421.370850517 u
Formula C30H47N
InChI InChI=1S/C30H47N/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,19-20,27,29H,9-12,14,16,18,21H2,1-8H3/b25-15+,26-17+/t27-,29+,30+/m0/s1
InChIKey TZFHPAFHLHZYTB-XXWDTJAXSA-N
Molecular Weight 421.713 g/mol
SMILES C1([C@]([C@@](CC\C=C\(CC\C=C\(CCC=C(C)C)C)C)(C)[C@](C=C1)(C)[H])(CCC#N)[H])=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.86196