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6,7,8,9-tetrachlorononacyclo[12.8.1.1(4,11).1(17,20).0(2,13).0(3,12).0(5,10).0(15,22).0(16,21)]pentacosan-6,8,18-triene
SpectraBase Compound ID IJxEJZj5lMX
InChI InChI=1S/C25H24Cl4/c26-22-20-10-5-11(21(20)23(27)25(29)24(22)28)19-17-9-4-8(16(17)18(10)19)14-12-6-1-2-7(3-6)13(12)15(9)14/h1-2,6-21H,3-5H2/t6-,7+,8-,9+,10+,11-,12-,13-,14-,15+,16?,17?,18+,19+,20+,21-/m1/s1
InChIKey UPWPTZMVWDTXNF-AXPDUIRVSA-N
Mol Weight 466.3 g/mol
Molecular Formula C25H24Cl4
Exact Mass 464.063212 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Abl4xxM66N0
Name 6,7,8,9-tetrachlorononacyclo[12.8.1.1(4,11).1(17,20).0(2,13).0(3,12).0(5,10).0(15,22).0(16,21)]pentacosan-6,8,18-triene
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Formula C25H24Cl4
InChI InChI=1S/C25H24Cl4/c26-22-20-10-5-11(21(20)23(27)25(29)24(22)28)19-17-9-4-8(16(17)18(10)19)14-12-6-1-2-7(3-6)13(12)15(9)14/h1-2,6-21H,3-5H2/t6-,7+,8-,9+,10+,11-,12-,13-,14-,15+,16?,17?,18+,19+,20+,21-/m1/s1
InChIKey UPWPTZMVWDTXNF-AXPDUIRVSA-N
Instrument Name VG70-250S
Ionization Type EI
Literature Reference DOI 10.1002/jccs.202100205
Molecular Weight 466.279 g/mol
SMILES C=1[C@]2(C[C@@](C1)([C@]1([C@@]3([C@@]([C@]4(C5[C@@]6([C@]7(C[C@]([C@]8([C@@]7(C(=C(C(=C8Cl)Cl)Cl)Cl)[H])[H])([C@]6(C5[C@@]3(C4)[H])[H])[H])[H])[H])[H])([C@]21[H])[H])[H])[H])[H])[H]
SPLASH splash10-014i-0901200000-66a11151210ee7aec0c9
Source of Spectrum QA-68-2218-NB8
Wiley ID 1871882