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Integerrin

View entire compound with spectra: 1 MS (GC)

Integerrin
SpectraBase Compound ID j9B0Wmb2bK
InChI InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1
InChIKey BDHCXPWIDHVEQN-LKTJRWEVSA-N
Mol Weight 593.7 g/mol
Molecular Formula C35H39N5O4
Exact Mass 593.300205 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IhfdNMJlttU
Name Integerrin
Alternate Name(s) (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methylbutanamide (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamide (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-(1H-indol-3-ylmethyl)-5,8-bis(oxidanylidene)-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-butanamide
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Formula C35H39N5O4
InChI InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1
InChIKey BDHCXPWIDHVEQN-LKTJRWEVSA-N
Molecular Weight 593.728 g/mol
SMILES N1[C@@](Cc2c[nH]c3c2cccc3)(C(N\C=C/c2ccc(O[C@@]([C@@](C1=O)(NC([C@@](N(C)C)(C(C)C)[H])=O)[H])(c1ccccc1)[H])cc2)=O)[H]
SPLASH splash10-0udi-0900000000-880ff477469b08e3c6b6
Source of Spectrum JX-2015-6-6750
Wiley ID 1729471