Homo-destruxin B - methyl ester - Optional[13C NMR] - Chemical Shifts

SpectraBase Compound ID	Inagy8IlbM9
InChI	InChI=1S/C32H57N5O8/c1-11-20(5)26(34-29(41)23-14-13-17-37(23)30(42)24(38)18-19(3)4)31(43)36(9)27(21(6)12-2)32(44)35(8)22(7)28(40)33-16-15-25(39)45-10/h19-24,26-27,38H,11-18H2,1-10H3,(H,33,40)(H,34,41)
InChIKey	KDOYKVQQWIBJCL-UHFFFAOYSA-N Google Search
Mol Weight	639.8 g/mol
Molecular Formula	C32H57N5O8
Exact Mass	639.420714 g/mol

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SpectraBase Spectrum ID	EKAi1c9PYzu
Name	Homo-destruxin B - methyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	639.420713807 u
Formula	C32H57N5O8
InChI	InChI=1S/C32H57N5O8/c1-11-20(5)26(34-29(41)23-14-13-17-37(23)30(42)24(38)18-19(3)4)31(43)36(9)27(21(6)12-2)32(44)35(8)22(7)28(40)33-16-15-25(39)45-10/h19-24,26-27,38H,11-18H2,1-10H3,(H,33,40)(H,34,41)
InChIKey	KDOYKVQQWIBJCL-UHFFFAOYSA-N
Molecular Weight	639.835 g/mol
SMILES	C(N(C(C(=O)NCCC(=O)OC)C)C)(C(N(C(C(NC(C1N(C(C(CC(C)C)O)=O)CCC1)=O)C(CC)C)=O)C)C(CC)C)=O