HIPPURYL-HIS-LEU(31373-65-6) MS
Product NameHIPPURYL-HIS-LEU
CAS31373-65-6
Molecular FormulaC21H27N5O5
Molecular Weight429.47
InChIInChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1
InChIKey AAXWBCKQYLBQKY-IRXDYDNUSA-N
SmilesC(O)(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1N=CNC=1)NC(=O)CNC(=O)C1=CC=CC=C1
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MassMS-IW-2399 hippuroyl-L-histidyl-L-leucine C21H27N5O5 (H2O) (Mass of molecular ion: 429)
Source Temperature: 210 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 3.7 18.0 18.9 27.0 4.7 28.0 10.8 29.0 2.9 30.0 4.9 38.0 1.8 39.0 5.5 40.0 1.4 41.0 9.3 42.0 7.1 43.0 10.5 44.0 8.1 45.0 1.0 50.0 6.6 51.0 17.1 52.0 3.6 53.0 2.4 54.0 4.2 55.0 7.4 56.0 3.1 57.0 2.1 65.0 1.4 66.0 1.6 67.0 1.6 68.0 5.2 69.0 5.1 70.0 2.1 71.0 1.4 73.0 2.5 74.0 4.0 75.0 1.9 76.0 3.1 77.0 57.0 78.0 6.1 79.0 1.2 80.0 1.4 81.0 28.9 82.0 29.9 83.0 4.2 84.0 3.4 85.0 1.1 86.0 9.6 93.0 2.4 94.0 3.3 95.0 2.2 96.0 1.9 97.0 3.1 98.0 2.5 99.0 1.3 104.0 1.9 105.0 100.0 106.0 9.5 107.0 7.5 108.0 3.8 109.0 2.7 110.0 12.2 111.0 3.0 112.0 1.4 113.0 1.5 114.0 1.4 117.0 1.1 120.0 2.3 121.0 23.5 122.0 13.0 123.0 1.8 124.0 1.6 132.0 1.2 133.0 1.6 134.0 8.3 135.0 8.8 136.0 3.8 137.0 1.6 138.0 1.0 153.0 1.4 156.0 2.3 160.0 1.2 161.0 1.6 162.0 2.1 164.0 2.2 166.0 1.3 167.0 1.0 170.0 2.9 176.0 2.6 177.0 2.2 179.0 1.2 187.0 2.4 188.0 1.9 189.0 1.1 190.0 1.7 197.0 2.1 203.0 2.8 207.0 5.5 208.0 1.8 209.0 1.0 212.0 1.1 216.0 4.9 217.0 1.6 230.0 1.0 231.0 1.2 233.0 1.1 234.0 8.3 235.0 1.3 245.0 2.0 250.0 1.6 257.0 1.0 271.0 3.2 272.0 1.2 273.0 1.1 275.0 2.8 278.0 1.2 288.0 3.2 289.0 1.6 290.0 8.0 291.0 1.5 295.0 1.6 313.0 1.6 324.0 1.0 331.0 3.4 332.0 1.0 337.0 2.2 393.0 6.0 394.0 1.5 411.0 1.0
KBr disc
nujol mull
