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(3S,5R,3'S,5'R)-Capsorubin

View entire compound with spectra: 1 MS (GC)

(3S,5R,3'S,5'R)-Capsorubin
SpectraBase Compound ID 61RgJt1NgEC
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
InChIKey GVOIABOMXKDDGU-YUURSNASSA-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 I7qRX3sKeGD
Name (3S,5R,3'S,5'R)-Capsorubin
Alternate Name(s) (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis((1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H56O4
InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
InChIKey GVOIABOMXKDDGU-YUURSNASSA-N
Literature Reference DOI 10.1002/hlca.19830660706
Molecular Weight 600.884 g/mol
SMILES O[C@@]1(C[C@@](C(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C([C@@]2(C[C@](CC2(C)C)(O)[H])C)=O)C)C)C)C)=O)(C(C1)(C)C)C)[H]
SPLASH splash10-0a4i-3900000000-9c183ac4d3450eca4ff2
Source of Spectrum H-66-1958-2
Wiley ID 1797624