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Tri-(t-Buty) 10-[(Phenothiazin-1'-yl)propionyl]-1,4,7,10-tetraazacyclodecane-1,4,7-tricarboxylate
SpectraBase Compound ID HHAf05XdNdF
InChI InChI=1S/C38H57N5O6S/c1-36(2,3)47-33(44)40-23-21-39(19-14-20-43-29-15-10-12-17-31(29)50-32-18-13-11-16-30(32)43)22-24-41(34(45)48-37(4,5)6)26-28-42(27-25-40)35(46)49-38(7,8)9/h10-13,15-18H,14,19-28H2,1-9H3
InChIKey UEVQIKLJGAZZNF-UHFFFAOYSA-N
Mol Weight 712.0 g/mol
Molecular Formula C38H57N5O6S
Exact Mass 711.402956 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 58aNksQ3Zti
Name Tri-(t-Buty) 10-[(Phenothiazin-1'-yl)propionyl]-1,4,7,10-tetraazacyclodecane-1,4,7-tricarboxylate
Alternate Name(s) 10-[3-(10-phenothiazinyl)propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Tritert-butyl 10-(3-phenothiazin-10-ylpropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
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Formula C38H57N5O6S
InChI InChI=1S/C38H57N5O6S/c1-36(2,3)47-33(44)40-23-21-39(19-14-20-43-29-15-10-12-17-31(29)50-32-18-13-11-16-30(32)43)22-24-41(34(45)48-37(4,5)6)26-28-42(27-25-40)35(46)49-38(7,8)9/h10-13,15-18H,14,19-28H2,1-9H3
InChIKey UEVQIKLJGAZZNF-UHFFFAOYSA-N
Molecular Weight 711.963 g/mol
SMILES c12N(c3c(Sc2cccc1)cccc3)CCCN1CCN(C(OC(C)(C)C)=O)CCN(C(OC(C)(C)C)=O)CCN(C(OC(C)(C)C)=O)CC1
SPLASH splash10-03di-4000001900-7889596e09d17e37f7c5
Source of Spectrum K1-2001-2301-4
Wiley ID 846490