Dimethyl L-cystinate dihydrochloride(32854-09-4) IR2
Product NameDimethyl L-cystinate dihydrochloride
CAS32854-09-4
Molecular FormulaC8H18Cl2N2O4S2
Molecular Weight341.28
InChIInChI=1/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/s3
InChIKey QKWGUPFPCRKKMQ-CAZAILOXNA-N
Smiles[C@H](N)(CSSC[C@H](N)C(=O)OC)C(=O)OC.Cl.Cl |&1:0,6,r|
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MassMS-NW-7872 L-(-)-cystine dimethyl ester dihydrochloride C8H16N2O4S2 2HCl (Mass of molecular ion: 268)
Source Temperature: 210 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 20.8 16.0 3.5 17.0 5.2 18.0 9.6 27.0 3.4 28.0 21.1 29.0 3.8 30.0 17.2 31.0 2.1 32.0 1.8 33.0 29.0 34.0 1.6 35.0 11.0 36.0 84.9 37.0 3.8 38.0 27.5 40.0 1.8 41.0 10.0 42.0 51.0 43.0 38.3 44.0 11.0 45.0 5.6 46.0 3.2 47.0 5.1 48.0 3.7 53.0 1.0 54.0 2.4 55.0 5.6 56.0 3.1 57.0 3.4 58.0 3.3 59.0 30.3 60.0 5.2 61.0 1.5 64.0 11.3 66.0 1.1 68.0 2.6 70.0 7.8 71.0 2.0 73.0 1.4 74.0 15.5 75.0 14.8 76.0 74.6 77.0 3.2 78.0 3.6 79.0 1.3 85.0 1.3 86.0 3.6 87.0 8.6 88.0 100.0 89.0 7.9 90.0 1.0 96.0 1.3 98.0 3.5 100.0 11.4 101.0 8.8 102.0 29.7 103.0 4.9 106.0 3.9 107.0 4.0 108.0 2.3 112.0 1.4 113.0 1.0 114.0 1.7 119.0 9.0 120.0 1.1 126.0 6.1 128.0 1.5 132.0 1.1 133.0 1.4 134.0 6.8 135.0 30.9 136.0 27.7 137.0 3.2 138.0 1.5 144.0 1.0 146.0 1.3 158.0 3.1 160.0 26.2 161.0 2.3 162.0 1.4 167.0 28.5 168.0 2.5 169.0 2.8 186.0 1.2 192.0 1.8 209.0 4.8 217.0 1.1 222.0 8.1 251.0 1.8 256.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H16 N2 O4 S2 0.038 g : 0.5 ml DMSO-d6 L-(-)-cystine dimethyl ester dihydrochloride 
Assign. Shift(ppm)
A 4.305 B 3.771 C *1 3.417 D *1 3.354
Hz ppm Int.1726.84 4.321 67 1720.73 4.306 119 1715.09 4.292 69 1507.11 3.772 1000 1378.33 3.449 42 1372.83 3.436 45 1363.83 3.413 101 1358.34 3.399 96 1348.11 3.374 102 1341.71 3.358 103 1333.62 3.337 48 1327.21 3.321 43
in DMSO-d6
KBr disc
nujol mull
