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Cryptophycin-31

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Cryptophycin-31
SpectraBase Compound ID 6PpM2Lyi168
InChI InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21-,26-,27+,28+,30-,31+/m1/s1
InChIKey JZEHVSOMRIGJDV-WFEGJJMZSA-N
Mol Weight 689.6 g/mol
Molecular Formula C35H42Cl2N2O8
Exact Mass 688.231822 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Jcv7btRcUbL
Name Cryptophycin-31
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C35H42Cl2N2O8
InChI InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21-,26-,27+,28+,30-,31+/m1/s1
InChIKey JZEHVSOMRIGJDV-WFEGJJMZSA-N
Molecular Weight 689.633 g/mol
SMILES N1C[C@](C(O[C@](C(O[C@@](C\C=C\C(N[C@@](C1=O)(Cc1cc(Cl)c(c(c1)Cl)OC)[H])=O)([C@]([C@]1(O[C@]1(c1ccccc1)[H])[H])(C)[H])[H])=O)(CC(C)C)[H])=O)(C)[H]
SPLASH splash10-0006-9002100000-59e5505bcb8f9a4491a1
Source of Spectrum C-117-12043-14
Synonyms (3S,6R,10R,16S)-10-(3,5-dichloro-4-methoxybenzyl)-3-isobutyl-6-methyl-16-{(1R)-1-[(2R,3S)-3-phenyloxiranyl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Wiley ID 759275