L-CYSTINE DIHYDROCHLORIDE(30925-07-6) ¹³C NMR

Product NameL-CYSTINE DIHYDROCHLORIDE

CAS 30925-07-6

Molecular FormulaC6H13ClN2O4S2

Molecular Weight276.75

InChIInChI=1/C6H12N2O4S2.2ClH/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);2*1H/t3-,4-;;/s3

InChIKey HHGZUQPEIHGQST-VVZFPZDUNA-N

Smiles[C@@H](N)(C(=O)O)CSSC[C@H](N)C(=O)O.Cl.Cl |&1:0,9,r|

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Mass

MS2003-02112WA      
L-cystine dihydrochloride
C6H12N2O4S2 2HCl    (Mass of molecular ion:    240)

   Source Temperature: 250 °C
   Sample Temperature: 165 °C
   Direct, 70 eV

      15.0       1.1
      16.0       6.3
      17.0       8.9
      18.0       2.6
      27.0       2.7
      28.0       5.4
      30.0       2.4
      32.0       9.5
      33.0       9.1
      34.0      24.3
      35.0       5.0
      36.0      31.5
      37.0       1.8
      38.0      10.6
      39.0       1.6
      40.0       1.2
      41.0       2.6
      42.0       9.0
      43.0       2.4
      44.0     100.0
      45.0       5.2
      54.0       1.7
      55.0       2.2
      56.0       1.9
      57.0       1.4
      58.0       2.8
      59.0       4.8
      60.0       1.9
      64.0       6.2
      66.0       1.1
      68.0       2.6
      69.0       3.5
      70.0       1.8
      71.0       1.8
      74.0       2.2
      75.0       3.2
      76.0       1.6
      84.0       1.4
      85.0       3.1
      86.0       2.6
      88.0       1.3
      96.0       1.1
      97.0       1.0
      99.0       1.0
     100.0       1.8
     101.0       1.4
     102.0       2.0
     103.0       1.1
     111.0       1.4
     112.0       2.3
     125.0       1.4
     126.0       2.4
     127.0       2.2
     128.0       2.3
     132.0       1.8
     160.0       1.9
     192.0       2.6
     255.5       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₂ N₂ O₄ S₂	0.037 g : 0.5 ml DMSO-d₆
L-cystine dihydrochloride

    Assign.     Shift(ppm)

      A             8.80
      B             4.199
      C             3.353

     Hz     ppm     Int.

   3517.91   8.803    421
   1684.57   4.216    278
   1678.47   4.200    528
   1672.52   4.185    277
   1352.39   3.384    116
   1343.23   3.362   1000
   1337.59   3.347    787
   1336.67   3.345    800
   1331.33   3.332    101

DMSO-d6