p-tert-Butylcalix[4]arene Triflate

SpectraBase Compound ID	Jajlbtvxj7b
InChI	InChI=1S/C45H55F3O7S/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)50)15-31-23-36(44(10,11)12)24-32(40(31)54-55-56(52,53)45(46,47)48)16-30-22-35(43(7,8)9)20-28(39(30)51)14-26(18-33)37(25)49/h17-24,49-51H,13-16H2,1-12H3
InChIKey	RGGGBKHHKADHKK-UHFFFAOYSA-N Google Search
Mol Weight	797.0 g/mol
Molecular Formula	C45H55F3O7S
Exact Mass	796.36206 g/mol

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SpectraBase Spectrum ID	60Z21MNspA
Name	p-tert-Butylcalix[4]arene Triflate
Comments	Note: The molecular formula of the structure shown is C45H55F3O7S - which differs from the formula reported for the mass spectrum (C43H63F3O7S)
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C43H63F3O7S
InChI	InChI=1S/C45H55F3O7S/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)50)15-31-23-36(44(10,11)12)24-32(40(31)54-55-56(52,53)45(46,47)48)16-30-22-35(43(7,8)9)20-28(39(30)51)14-26(18-33)37(25)49/h17-24,49-51H,13-16H2,1-12H3
InChIKey	RGGGBKHHKADHKK-UHFFFAOYSA-N
Molecular Weight	796.983 g/mol
SMILES	Oc1c2Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)C(C)(C)C)cc(c5)C(C)(C)C)OOS(C(F)(F)F)(=O)=O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C
SPLASH	splash10-0a4i-9000000000-bdebd420623dea7b08a5
Source of Spectrum	J-60-22-5
Wiley ID	1416900