.psi.,.psi.-Carotene, 1,1',3,3',4,4',16,16'-octadehydro-1,1',2,2'-tetrahydro-2,2'-bis(3-methyl-2-butenyl)-, (2S,2'S)-

SpectraBase Compound ID	A6GDP811qJF
InChI	InChI=1S/C50H68/c1-39(2)31-35-49(41(5)6)37-33-47(13)29-19-27-45(11)25-17-23-43(9)21-15-16-22-44(10)24-18-26-46(12)28-20-30-48(14)34-38-50(42(7)8)36-32-40(3)4/h15-34,37-38,49-50H,5,7,35-36H2,1-4,6,8-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,43-21+,44-22+,45-25+,46-26+,47-29+,48-30+
InChIKey	DXCUPESEKVNYGW-MAEQUWTESA-N Google Search
Mol Weight	669.1 g/mol
Molecular Formula	C50H68
Exact Mass	668.532102 g/mol

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SpectraBase Spectrum ID	84acouAKP6C
Name	.psi.,.psi.-Carotene, 1,1',3,3',4,4',16,16'-octadehydro-1,1',2,2'-tetrahydro-2,2'-bis(3-methyl-2-butenyl)-, (2S,2'S)-
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	668.532102190 u
Formula	C50H68
InChI	InChI=1S/C50H68/c1-39(2)31-35-49(41(5)6)37-33-47(13)29-19-27-45(11)25-17-23-43(9)21-15-16-22-44(10)24-18-26-46(12)28-20-30-48(14)34-38-50(42(7)8)36-32-40(3)4/h15-34,37-38,49-50H,5,7,35-36H2,1-4,6,8-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,43-21+,44-22+,45-25+,46-26+,47-29+,48-30+
InChIKey	DXCUPESEKVNYGW-MAEQUWTESA-N
SMILES	C(\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=C\(\C=C\C(C(=C)C)CC=C(C)C)C)C)C)C)C)C)(C(=C)C)CC=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR)	0.917159