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(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(7-oxidanyloctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

View entire compound with spectra: 1 MS (GC)

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(7-oxidanyloctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SpectraBase Compound ID zsaaJHlNFr
InChI InChI=1S/C34H51N5O6/c1-5-22(2)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-6-8-14-23(3)40)31(41)36-27(32(42)37-30)20-24-21-39(45-4)28-17-11-10-15-25(24)28/h10-11,15,17,21-23,26-27,29-30,40H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23?,26-,27-,29+,30-/m0/s1
InChIKey PCPGDKJMCJKQBE-AMSFVWMFSA-N
Mol Weight 625.8 g/mol
Molecular Formula C34H51N5O6
Exact Mass 625.383934 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2LHnm1xO6q
Name (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(7-oxidanyloctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Alternate Name(s) (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(7-hydroxyoctyl)-6-[(1-methoxy-3-indolyl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-3-[(1S)-1-methylpropyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinone (3S,6S,9S,12R)-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-3-[(1S)-1-methylpropyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
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Formula C34H51N5O6
InChI InChI=1S/C34H51N5O6/c1-5-22(2)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-6-8-14-23(3)40)31(41)36-27(32(42)37-30)20-24-21-39(45-4)28-17-11-10-15-25(24)28/h10-11,15,17,21-23,26-27,29-30,40H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23?,26-,27-,29+,30-/m0/s1
InChIKey PCPGDKJMCJKQBE-AMSFVWMFSA-N
Molecular Weight 625.811 g/mol
SMILES N1[C@@](CCCCCCC(O)C)(C(N[C@](C(N[C@](C(N2[C@@](C1=O)(CCCC2)[H])=O)([C@](CC)(C)[H])[H])=O)(Cc1c[n](OC)c2c1cccc2)[H])=O)[H]
SPLASH splash10-001i-4954010000-21ce3b9124a4adc82f19
Source of Spectrum J-67-822-1
Wiley ID 1569076