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2-[(Benzylthio)methyl]-N-carboxyglycine, 9-anthrylmethyl N-benzyl ester

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2-[(Benzylthio)methyl]-N-carboxyglycine, 9-anthrylmethyl N-benzyl ester
SpectraBase Compound ID GrCwZQRCBVL
InChI InChI=1S/C33H29NO4S/c35-32(37-21-30-28-17-9-7-15-26(28)19-27-16-8-10-18-29(27)30)31(23-39-22-25-13-5-2-6-14-25)34-33(36)38-20-24-11-3-1-4-12-24/h1-19,31H,20-23H2,(H,34,36)
InChIKey OBOHVPXTMJPWQR-UHFFFAOYSA-N
Mol Weight 535.7 g/mol
Molecular Formula C33H29NO4S
Exact Mass 535.18173 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6In8Vp9K2DN
Name 2-[(Benzylthio)methyl]-N-carboxyglycine, 9-anthrylmethyl N-benzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 535.181729588 u
Formula C33H29NO4S
InChI InChI=1S/C33H29NO4S/c35-32(37-21-30-28-17-9-7-15-26(28)19-27-16-8-10-18-29(27)30)31(23-39-22-25-13-5-2-6-14-25)34-33(36)38-20-24-11-3-1-4-12-24/h1-19,31H,20-23H2,(H,34,36)
InChIKey OBOHVPXTMJPWQR-UHFFFAOYSA-N
Molecular Weight 535.658 g/mol
SMILES N(C(=O)OCC1=CC=CC=C1)C(C(=O)OCC1=C2C=CC=CC2=CC2=C1C=CC=C2)CSCC=1C=CC=CC1