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NEO-B;13-MONOCIS-BETA-CAROTENE

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

NEO-B;13-MONOCIS-BETA-CAROTENE
SpectraBase Compound ID LpXRutzkILR
InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+
InChIKey OENHQHLEOONYIE-MZMZTKINSA-N
Mol Weight 536.9 g/mol
Molecular Formula C40H56
Exact Mass 536.438202 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4OzUhCyUjY
Name .beta.,.beta.-Carotene
Alternate Name(s) 1,3,3-trimethyl-2-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
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Formula C40H56
InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+
InChIKey OENHQHLEOONYIE-MZMZTKINSA-N
Molecular Weight 536.888 g/mol
SMILES C1(\C=C\C(=C\C=C\C(=C/C=C/C=C/(\C=C\C=C\(\C=C\C2=C(CCCC2(C)C)C)C)C)C)C)=C(CCCC1(C)C)C
SPLASH splash10-0a4i-2900000000-0c799d475faf235b162e
Source of Spectrum U1-2011-6708-1
Wiley ID 1702995