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11,23-dichloro-5,17-dodecano-25,26,27,28-tetrahydroxycalix[4]arene
SpectraBase Compound ID AYeFz6Ndc25
InChI InChI=1S/C40H44Cl2O4/c41-35-19-17-29-21-31-25-11-9-7-5-3-1-2-4-6-8-10-12-26-14-16-28(24-34(35)39(29)45)38(44)32(26)22-30-18-20-36(42)33(40(30)46)23-27(15-13-25)37(31)43/h13-20,43-46H,1-12,21-24H2
InChIKey WTBXDBGHOQTMRH-UHFFFAOYSA-N
Mol Weight 659.7 g/mol
Molecular Formula C40H44Cl2O4
Exact Mass 658.261665 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8418hgXkVyZ
Name 11,23-dichloro-5,17-dodecano-25,26,27,28-tetrahydroxycalix[4]arene
CAS Registry Number 115914-63-1
Comments Less than 3 mono-isotopic peaks
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Formula C40H44Cl2O4
InChI InChI=1S/C40H44Cl2O4/c41-35-19-17-29-21-31-25-11-9-7-5-3-1-2-4-6-8-10-12-26-14-16-28(24-34(35)39(29)45)38(44)32(26)22-30-18-20-36(42)33(40(30)46)23-27(15-13-25)37(31)43/h13-20,43-46H,1-12,21-24H2
InChIKey WTBXDBGHOQTMRH-UHFFFAOYSA-N
Molecular Weight 659.694 g/mol
SMILES Oc1c2Cc3c(c(Cc4c(c5Cc6c(c(Cc1c(cc2)CCCCCCCCCCCCc4cc5)ccc6Cl)O)O)ccc3Cl)O
SPLASH splash10-0bt9-0000009000-d050745354f0d7601836
Source of Spectrum C-110-6817-36
Synonyms 27,36-dichlorohexacyclo[18.9.9.1(24,28).1(33,37).0(4,31).0(17,22)]tetraconta-1,3,17,19,21,24(40),25,27,30,33(39),34,36-dodecaene-21,30,39,40-tetrol
Wiley ID 1413487