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12-nor-.beta.,.beta-Carotene

View entire compound with spectra: 1 MS (GC)

12-nor-.beta.,.beta-Carotene
SpectraBase Compound ID Itm1fj2KJBR
InChI InChI=1S/C39H54/c1-31(21-16-22-33(3)26-28-37-35(5)24-18-30-39(37,8)9)19-14-12-10-11-13-15-20-32(2)25-27-36-34(4)23-17-29-38(36,6)7/h10-16,19-22,25-28H,17-18,23-24,29-30H2,1-9H3/b11-10+,14-12+,15-13+,21-16+,27-25+,28-26+,31-19+,32-20+,33-22+
InChIKey KVFYHCFDCDMVSU-RMPMMLOOSA-N
Mol Weight 522.9 g/mol
Molecular Formula C39H54
Exact Mass 522.422552 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 26eBQ4VXCU6
Name 12-nor-.beta.,.beta-Carotene
Alternate Name(s) 12-nor-.beta.,..beta.-Carotene 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,16-trimethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C39H54
InChI InChI=1S/C39H54/c1-31(21-16-22-33(3)26-28-37-35(5)24-18-30-39(37,8)9)19-14-12-10-11-13-15-20-32(2)25-27-36-34(4)23-17-29-38(36,6)7/h10-16,19-22,25-28H,17-18,23-24,29-30H2,1-9H3/b11-10+,14-12+,15-13+,21-16+,27-25+,28-26+,31-19+,32-20+,33-22+
InChIKey KVFYHCFDCDMVSU-RMPMMLOOSA-N
Molecular Weight 522.861 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(CCCC1(C)C)C
SPLASH splash10-00di-0000090000-931a890a10b3acaa75fd
Source of Spectrum H-84-2312-4
Wiley ID 847692