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Truxenephane

View entire compound with spectra: 1 MS (GC)

Truxenephane
SpectraBase Compound ID IYstDa7zegQ
InChI InChI=1S/C54H36/c1-4-16-37-31(13-1)28-46-40-19-7-10-22-43(40)49-52(46)50-44-23-11-8-20-41(44)47-29-32-14-2-5-17-38(32)35-25-34(37)26-36(27-35)39-18-6-3-15-33(39)30-48-42-21-9-12-24-45(42)51(53(48)49)54(47)50/h1-27,46-48H,28-30H2/t46-,47-,48?/m1/s1
InChIKey RPCGWYCINSMWQJ-PKVVJIIISA-N
Mol Weight 684.9 g/mol
Molecular Formula C54H36
Exact Mass 684.281701 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IhRGoumxgfB
Name Truxenephane
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C54H36
InChI InChI=1S/C54H36/c1-4-16-37-31(13-1)28-46-40-19-7-10-22-43(40)49-52(46)50-44-23-11-8-20-41(44)47-29-32-14-2-5-17-38(32)35-25-34(37)26-36(27-35)39-18-6-3-15-33(39)30-48-42-21-9-12-24-45(42)51(53(48)49)54(47)50/h1-27,46-48H,28-30H2/t46-,47-,48?/m1/s1
InChIKey RPCGWYCINSMWQJ-PKVVJIIISA-N
Molecular Weight 684.882 g/mol
SMILES c1-2c3c4-c5c(cccc5)C5c4c-4c1[C@@](c1ccccc41)(Cc1c(-c4cc(-c6c(C[C@@]3(c3c2cccc3)[H])cccc6)cc(c4)-c2c(C5)cccc2)cccc1)[H]
SPLASH splash10-000x-0009008000-aa85ea8056658993c9d5
Source of Spectrum QE-8-2888-10
Wiley ID 1557802