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12-Benzyl-2,2-dimethyl-15-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-oic acid

View entire compound with spectra: 2 NMR

12-Benzyl-2,2-dimethyl-15-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-oic acid
SpectraBase Compound ID HD559UIWv21
InChI InChI=1S/C23H34N4O7S/c1-23(2,3)34-22(33)25-13-18(28)24-14-19(29)26-17(12-15-8-6-5-7-9-15)20(30)27-16(21(31)32)10-11-35-4/h5-9,16-17H,10-14H2,1-4H3,(H,24,28)(H,25,33)(H,26,29)(H,27,30)(H,31,32)
InChIKey NNLKEHUYJJNWCG-UHFFFAOYSA-N
Mol Weight 510.6 g/mol
Molecular Formula C23H34N4O7S
Exact Mass 510.214821 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5QaINJozu4h
Name 12-Benzyl-2,2-dimethyl-15-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-oic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 510.214820618 u
Formula C23H34N4O7S
InChI InChI=1S/C23H34N4O7S/c1-23(2,3)34-22(33)25-13-18(28)24-14-19(29)26-17(12-15-8-6-5-7-9-15)20(30)27-16(21(31)32)10-11-35-4/h5-9,16-17H,10-14H2,1-4H3,(H,24,28)(H,25,33)(H,26,29)(H,27,30)(H,31,32)
InChIKey NNLKEHUYJJNWCG-UHFFFAOYSA-N
Molecular Weight 510.606 g/mol
SMILES N(C(C(NC(CNC(CNC(OC(C)(C)C)=O)=O)=O)CC1=CC=CC=C1)=O)C(C(=O)O)CCSC