(2S)-2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid

SpectraBase Compound ID	IrL0h7JbMk7
InChI	InChI=1S/C31H46N8O9/c1-17(2)12-20(36-25(41)15-32)27(43)37-21(13-19-8-5-4-6-9-19)28(44)38-22(14-24(33)40)30(46)39-11-7-10-23(39)29(45)34-16-26(42)35-18(3)31(47)48/h4-6,8-9,17-18,20-23H,7,10-16,32H2,1-3H3,(H2,33,40)(H,34,45)(H,35,42)(H,36,41)(H,37,43)(H,38,44)(H,47,48)/t18-,20-,21-,22-,23-/m0/s1
InChIKey	GDTYFHTXDQLIFC-SVXFZJLFSA-N Google Search
Mol Weight	674.8 g/mol
Molecular Formula	C31H46N8O9
Exact Mass	674.338775 g/mol

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SpectraBase Spectrum ID	LwiDnn1QYjY
Name	(2S)-2-[[2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
Carrier Gas	Helium
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	674.338775084 u
Formula	C31H46N8O9
GC Column	DB-WAX (30 m x 0.25 mm, film thickness 0.25 micrometer)
GC Oven Program	Oven temp 230oC
InChI	InChI=1S/C31H46N8O9/c1-17(2)12-20(36-25(41)15-32)27(43)37-21(13-19-8-5-4-6-9-19)28(44)38-22(14-24(33)40)30(46)39-11-7-10-23(39)29(45)34-16-26(42)35-18(3)31(47)48/h4-6,8-9,17-18,20-23H,7,10-16,32H2,1-3H3,(H2,33,40)(H,34,45)(H,35,42)(H,36,41)(H,37,43)(H,38,44)(H,47,48)/t18-,20-,21-,22-,23-/m0/s1
InChIKey	GDTYFHTXDQLIFC-SVXFZJLFSA-N
Instrument Name	Agilent GC-MS 7890
Ionization Type	EI
Literature Reference DOI	10.1016/j.fochx.2022.100224
Molecular Weight	674.756 g/mol
Quality	455
SMILES	NCC(N[C@](C(=O)N[C@](C(N[C@@](CC(=O)N)(C(=O)N1[C@@](CCC1)(C(=O)NCC(N[C@](C(=O)O)(C)[H])=O)[H])[H])=O)(CC1=CC=CC=C1)[H])(CC(C)C)[H])=O
SPLASH	splash10-00di-3910000000-12fc1357d0954b647745
Source of Spectrum	FCX-13-SM1-GLFNPGA (DOI: 10.1016/j.fochx.2022.100224)
Wiley ID	1909586