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(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-cyclohex-2-ene-1,4-diol

View entire compound with spectra: 1 MS (GC)

(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-cyclohex-2-ene-1,4-diol
SpectraBase Compound ID LGOrXyppuzp
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1
InChIKey SVQBXFMDOMCWNO-ANLGSCMUSA-N
Mol Weight 600.9 g/mol
Molecular Formula C40H56O4
Exact Mass 600.41786 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AnEYXOzyg0s
Name (1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-cyclohex-2-ene-1,4-diol
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H56O4
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1
InChIKey SVQBXFMDOMCWNO-ANLGSCMUSA-N
Molecular Weight 600.884 g/mol
SMILES O[C@@]1(C[C@@]2([C@](\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\[C@@]3(C(=C[C@](CC3(C)C)(O)[H])C)O)C)C)C)C)(C(C1)(C)C)O2)C)[H]
SPLASH splash10-0udi-0000019000-da4dbe29ee225065da20
Source of Spectrum G4-64-509-1
Synonyms (1R,4S)-2,6,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,3S,6S)-1,5,5-trimethyl-3-oxidanyl-7-oxabicyclo[4.1.0]heptan-6-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-ene-1,4-diol
Wiley ID 1608935