N,N'-Bis(benzyloxycarbonyl)-L-cystine(6968-11-2) MS

Product NameN,N'-Bis(benzyloxycarbonyl)-L-cystine

Molecular FormulaC22H24N2O8S2

Molecular Weight508.56

InChIInChI=1S/C22H24N2O8S2/c25-19(26)17(23-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(27)28)24-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)/t17-,18+

InChIKey PTRQEEVKHMDMCF-HDICACEKSA-N

SmilesC(O)(=O)[C@H](CSSC[C@H](C(O)=O)NC(OCC1=CC=CC=C1)=O)NC(OCC1=CC=CC=C1)=O

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¹HNMR

IR1

IR2

Mass

MS-NW-2149          
N,N'-bis(benzyloxycarbonyl)-L-cystine
C22H24N2O8S2        (Mass of molecular ion:    508)

   Source Temperature: 230 °C
   Sample Temperature: 250 °C
   Direct, 75 eV

      15.0       2.2
      16.0       1.4
      17.0       1.2
      18.0       6.0
      26.0       2.7
      27.0       6.2
      28.0       7.5
      29.0       3.0
      30.0       1.7
      31.0       1.9
      32.0       2.5
      33.0       1.8
      34.0       5.0
      37.0       1.1
      38.0       2.6
      39.0       9.2
      40.0       4.4
      41.0      12.0
      42.0       7.1
      43.0       5.5
      44.0      35.8
      45.0       5.6
      46.0       3.4
      47.0       2.3
      50.0       5.6
      51.0      12.4
      52.0       3.9
      53.0       3.2
      54.0       1.1
      55.0       1.7
      58.0       2.6
      59.0       3.7
      60.0       1.5
      61.0       1.1
      62.0       1.8
      63.0       4.5
      64.0       4.8
      65.0      12.7
      66.0       1.1
      69.0       2.1
      72.0       1.2
      73.0       2.3
      74.0       8.1
      75.0       2.1
      76.0       2.1
      77.0      27.8
      78.0       6.5
      79.0      55.7
      80.0       5.7
      86.0       2.9
      89.0       5.7
      90.0       7.7
      91.0     100.0
      92.0      10.0
     101.0       4.8
     102.0      12.2
     103.0       1.0
     104.0       2.1
     105.0       3.2
     106.0       1.7
     107.0      36.6
     108.0      56.4
     109.0       4.3
     113.0       3.1
     123.0       1.2
     124.0       2.3
     137.0       4.7
     138.0       1.6
     147.0       2.0
     151.0       3.3
     176.0       1.0
     237.0       1.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₂ H₂₄ N₂ O₈ S₂	0.041 g : 0.5 ml DMSO-d₆
N,N'-bis(benzyloxycarbonyl)-L-cystine

    Assign.     Shift(ppm)

      A            13.
      B             7.76
      C             7.36
      D             7.33
      E             5.05
      F             4.297
      G     *1      3.159
      J     *1      2.931

     Hz     ppm     Int.

   3108.89   7.780    134
   3100.34   7.758    138
   2958.25   7.403     36
   2954.10   7.392     61
   2945.31   7.370    407
   2941.41   7.360   1000
   2936.52   7.348    145
   2931.88   7.337    143
   2929.20   7.330    131
   2927.73   7.326    124
   2923.34   7.315    101
   2918.46   7.303     58
   2031.01   5.082     49
   2026.86   5.072     32
   2025.63   5.069     32
   2018.55   5.051    361
   2016.36   5.046    386
   2003.91   5.015     35
   1729.00   4.327     48
   1724.61   4.316     55
   1718.99   4.302     75
   1716.31   4.295     69
   1714.84   4.291     64
   1710.45   4.280     51
   1706.30   4.270     42
   1272.46   3.184     61
   1268.31   3.174     68
   1258.54   3.150     87
   1254.64   3.140     77
   1182.86   2.960     63
   1172.61   2.935     76
   1169.19   2.926     65
   1159.18   2.901     54

KBr disc