4-[(E)-[amino-[[(4R)-4-[(2,3-dihydroxybenzoyl)amino]-5-[[2-[[(3S)-1-hydroxy-2-oxo-3-piperidyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]methylene]carbamoyl]-2,3-dihydroxy-benzenesulfonic acid

SpectraBase Compound ID	CPTI788zuOQ
InChI	InChI=1S/C27H33N7O13S/c28-27(33-24(41)14-8-9-18(48(45,46)47)22(39)21(14)38)29-10-2-5-15(32-23(40)13-4-1-7-17(35)20(13)37)25(42)30-12-19(36)31-16-6-3-11-34(44)26(16)43/h1,4,7-9,15-16,35,37-39,44H,2-3,5-6,10-12H2,(H,30,42)(H,31,36)(H,32,40)(H,45,46,47)(H3,28,29,33,41)/t15-,16+/m1/s1
InChIKey	PQJGWSIFZZTSHI-CVEARBPZSA-N Google Search
Mol Weight	695.7 g/mol
Molecular Formula	C27H33N7O13S
Exact Mass	695.185705 g/mol

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SpectraBase Spectrum ID	CG1v63eMs5q
Name	4-[(E)-[amino-[[(4R)-4-[(2,3-dihydroxybenzoyl)amino]-5-[[2-[[(3S)-1-hydroxy-2-oxo-3-piperidyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]amino]methylene]carbamoyl]-2,3-dihydroxy-benzenesulfonic acid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C27H33N7O13S
InChI	InChI=1S/C27H33N7O13S/c28-27(33-24(41)14-8-9-18(48(45,46)47)22(39)21(14)38)29-10-2-5-15(32-23(40)13-4-1-7-17(35)20(13)37)25(42)30-12-19(36)31-16-6-3-11-34(44)26(16)43/h1,4,7-9,15-16,35,37-39,44H,2-3,5-6,10-12H2,(H,30,42)(H,31,36)(H,32,40)(H,45,46,47)(H3,28,29,33,41)/t15-,16+/m1/s1
InChIKey	PQJGWSIFZZTSHI-CVEARBPZSA-N
Ionization Type	EI
Literature Reference DOI	10.1021/np4006579
Molecular Weight	695.657 g/mol
SMILES	Oc1cccc(C(=O)N[C@@](C(=O)NCC(=O)N[C@@]2(C(N(CCC2)O)=O)[H])(CCCN\C(=N\C(c2c(c(c(S(=O)(=O)O)cc2)O)O)=O)N)[H])c1O
SPLASH	splash10-00kb-0901000000-7b9acafa290c01a22a16
Source of Spectrum	G4-76-SM3-Heterobactin S1
Wiley ID	1865664