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cis,cis-1,3,5-Trimethyl-3,5-bis(phenethylcarbamoyl)cyclohexane-1-carboxylic acid
SpectraBase Compound ID lOdbw3wJV0
InChI InChI=1S/C28H36N2O4/c1-26(23(31)29-16-14-21-10-6-4-7-11-21)18-27(2,20-28(3,19-26)25(33)34)24(32)30-17-15-22-12-8-5-9-13-22/h4-13H,14-20H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t26-,27+,28-
InChIKey JKCLUSMLBGXVRJ-OUOZDZGXSA-N
Mol Weight 464.6 g/mol
Molecular Formula C28H36N2O4
Exact Mass 464.267508 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FcfZQqgSCdv
Name cis,cis-1,3,5-Trimethyl-3,5-bis(phenethylcarbamoyl)cyclohexane-1-carboxylic acid
Comments Less than 3 mono-isotopic peaks
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Formula C28H36N2O4
InChI InChI=1S/C28H36N2O4/c1-26(23(31)29-16-14-21-10-6-4-7-11-21)18-27(2,20-28(3,19-26)25(33)34)24(32)30-17-15-22-12-8-5-9-13-22/h4-13H,14-20H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t26-,27+,28-
InChIKey JKCLUSMLBGXVRJ-OUOZDZGXSA-N
Molecular Weight 464.606 g/mol
SMILES N(C([C@@]1(C[C@](C[C@](C(NCCc2ccccc2)=O)(C1)C)(C(=O)O)C)C)=O)CCc1ccccc1
SPLASH splash10-00kf-0009700000-63345e74089ab6738da8
Source of Spectrum AJ-72-871-1
Synonyms (3R,5S)-1,3,5-trimethyl-3,5-bis{[(2-phenylethyl)amino]carbonyl}cyclohexanecarboxylic acid 1,3,5-Trimethyl-3,5-bis(phenethylcarbamoyl)cyclohexane-1-carboxylic acid
Wiley ID 774947