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Crytophycin E methyl ester

View entire compound with spectra: 1 MS (GC)

Crytophycin E methyl ester
SpectraBase Compound ID FX4e1UnrC1
InChI InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1
InChIKey XGAUXAIUGBBANH-FFGCSCSXSA-N
Mol Weight 687.2 g/mol
Molecular Formula C36H47ClN2O9
Exact Mass 686.297009 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KtWrKJNMDmq
Name Crytophycin E methyl ester
Alternate Name(s) (2S)-2-hydroxy-4-methylpentanoic acid [(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyl-2-oxiranyl]hept-5-en-3-yl] ester [(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate [(E,1S)-5-[[(1S)-1-[(3-chloro-4-methoxy-phenyl)methyl]-2-[[(2R)-3-methoxy-2-methyl-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-1-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]pent-3-enyl] (2S)-2-hydroxy-4-methyl-pentanoate [(E,2S,3S)-7-[[(2S)-3-(3-chloranyl-4-methoxy-phenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxidanylidene-propyl]amino]-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-4-methyl-2-oxidanyl-pentanoate
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Formula C36H47ClN2O9
InChI InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1
InChIKey XGAUXAIUGBBANH-FFGCSCSXSA-N
Molecular Weight 687.230 g/mol
SMILES O[C@](C(O[C@@](C\C=C\C(N[C@](C(NC[C@](C(=O)OC)(C)[H])=O)(Cc1cc(Cl)c(cc1)OC)[H])=O)([C@@]([C@]1(O[C@@]1(c1ccccc1)[H])[H])(C)[H])[H])=O)(CC(C)C)[H]
SPLASH splash10-08fv-5905000000-a79713ce4a4e971a3abd
Source of Spectrum C-116-4735-5
Wiley ID 1414542