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5-[5-(3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2-thienyl]benzene-1,3-dicarboxylic acid dimethyl ester
SpectraBase Compound ID 52dI7g60GHH
InChI InChI=1S/C27H29NO8S/c1-31-26(29)20-11-18(12-21(13-20)27(30)32-2)24-3-4-25(37-24)19-14-22-16-35-9-7-33-5-6-34-8-10-36-17-23(15-19)28-22/h3-4,11-15H,5-10,16-17H2,1-2H3
InChIKey FPISQHZQMVGODY-UHFFFAOYSA-N
Mol Weight 527.59 g/mol
Molecular Formula C27H29NO8S
Exact Mass 527.161388 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3BdJBJkki
Name 5-[5-(3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2-thienyl]benzene-1,3-dicarboxylic acid dimethyl ester
Alternate Name(s) 5-[5-(3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2-thiophenyl]benzene-1,3-dicarboxylic acid dimethyl ester Dimethyl 5-[5-(3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)-2-thienyl]benzene-1,3-dicarboxylate Dimethyl 5-[5-(3,6,9,12-tetraoxa-18-azabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-16-yl)thiophen-2-yl]benzene-1,3-dicarboxylate
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Formula C27H29NO8S
InChI InChI=1S/C27H29NO8S/c1-31-26(29)20-11-18(12-21(13-20)27(30)32-2)24-3-4-25(37-24)19-14-22-16-35-9-7-33-5-6-34-8-10-36-17-23(15-19)28-22/h3-4,11-15H,5-10,16-17H2,1-2H3
InChIKey FPISQHZQMVGODY-UHFFFAOYSA-N
Molecular Weight 527.588 g/mol
SMILES c1(sc(cc1)-c1cc2COCCOCCOCCOCc(n2)c1)-c1cc(C(=O)OC)cc(c1)C(=O)OC
SPLASH splash10-001j-0009500000-c583af4ac99f306d223c
Source of Spectrum KC-0-1747-15
Wiley ID 828285