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2-[2'-Butyl-2'-(hydroxymethyl)hexyl]-9-(1''-hexylheptyl)-anthra[2,1,9-def : 6,5,10-D'E'F']disiquinoline-1,3,8,10-tetraone

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2-[2'-Butyl-2'-(hydroxymethyl)hexyl]-9-(1''-hexylheptyl)-anthra[2,1,9-def : 6,5,10-D'E'F']disiquinoline-1,3,8,10-tetraone
SpectraBase Compound ID 3u9y4ZEsplv
InChI InChI=1S/C48H58N2O5/c1-5-9-13-15-18-31(19-16-14-10-6-2)49-44(52)36-24-20-32-34-22-26-38-43-39(27-23-35(41(34)43)33-21-25-37(45(49)53)42(36)40(32)33)47(55)50(46(38)54)48(30-51,28-12-8-4)29-17-11-7-3/h20-27,31,51H,5-19,28-30H2,1-4H3
InChIKey NVQWLGMLEAEPNS-UHFFFAOYSA-N
Mol Weight 743.0 g/mol
Molecular Formula C48H58N2O5
Exact Mass 742.434573 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D3va4wPG2rA
Name 2-[2'-Butyl-2'-(hydroxymethyl)hexyl]-9-(1''-hexylheptyl)-anthra[2,1,9-def : 6,5,10-D'E'F']disiquinoline-1,3,8,10-tetraone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 742.434572971 u
Formula C48H58N2O5
InChI InChI=1S/C48H58N2O5/c1-5-9-13-15-18-31(19-16-14-10-6-2)49-44(52)36-24-20-32-34-22-26-38-43-39(27-23-35(41(34)43)33-21-25-37(45(49)53)42(36)40(32)33)47(55)50(46(38)54)48(30-51,28-12-8-4)29-17-11-7-3/h20-27,31,51H,5-19,28-30H2,1-4H3
InChIKey NVQWLGMLEAEPNS-UHFFFAOYSA-N
Molecular Weight 743.001 g/mol
SMILES C1(N(C(C=2C=3C4=C(C=CC13)C=1C=CC3=C5C1C(C4=CC2)=CC=C5C(N(C3=O)C(CCCCCC)CCCCCC)=O)=O)C(CO)(CCCCC)CCCC)=O