(7R,8R)-7,8-(Butane-1,4-diyl)-N,N',N'",N""-tetrakis(p-toluenesulfonyl)-2,6,9,13-tetraaza[14]metacyclophane

SpectraBase Compound ID	LBwjGzqg4xD
InChI	InChI=1S/C48H58N4O8S4/c1-37-11-23-43(24-12-37)61(53,54)49-31-7-33-51(63(57,58)45-27-15-39(3)16-28-45)47-9-5-6-10-48(47)52(64(59,60)46-29-17-40(4)18-30-46)34-8-32-50(36-42-21-19-41(35-49)20-22-42)62(55,56)44-25-13-38(2)14-26-44/h11-30,47-48H,5-10,31-36H2,1-4H3/t47-,48-/m1/s1
InChIKey	MYUYMKLYXHMTFS-URZIEALYSA-N Google Search
Mol Weight	947.3 g/mol
Molecular Formula	C48H58N4O8S4
Exact Mass	946.31375 g/mol

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SpectraBase Spectrum ID	5OE53Hv4ETi
Name	(7R,8R)-7,8-(Butane-1,4-diyl)-N,N',N'",N""-tetrakis(p-toluenesulfonyl)-2,6,9,13-tetraaza[14]metacyclophane
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C48H58N4O8S4
InChI	InChI=1S/C48H58N4O8S4/c1-37-11-23-43(24-12-37)61(53,54)49-31-7-33-51(63(57,58)45-27-15-39(3)16-28-45)47-9-5-6-10-48(47)52(64(59,60)46-29-17-40(4)18-30-46)34-8-32-50(36-42-21-19-41(35-49)20-22-42)62(55,56)44-25-13-38(2)14-26-44/h11-30,47-48H,5-10,31-36H2,1-4H3/t47-,48-/m1/s1
InChIKey	MYUYMKLYXHMTFS-URZIEALYSA-N
Molecular Weight	947.252 g/mol
SMILES	[C@@]12(N(S(c3ccc(cc3)C)(=O)=O)CCCN(Cc3ccc(CN(CCCN([C@@]1(CCCC2)[H])S(c1ccc(cc1)C)(=O)=O)S(c1ccc(cc1)C)(=O)=O)cc3)S(c1ccc(cc1)C)(=O)=O)[H]
SPLASH	splash10-000i-0000009300-9f1d5c5825095c8f3d04
Source of Spectrum	KD-16-1364-3
Wiley ID	1637655