HEMATIN(15489-90-4) IR1
Product NameHEMATIN
CAS15489-90-4
Molecular FormulaC34H31FeN4O5-
Molecular Weight631.49
InChIInChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey BMUDPLZKKRQECS-HXFTUNQESA-K
SmilesN12[Fe](O)N3C4=C(C)C(C=C)=C3C=C3C(C)=C(CCC(=O)O)C(=N3)C=C1C(=C(C)C2=CC1C(C)=C(C=C)C(=C4)N=1)CCC(=O)O |c:25,32,t:12,40|
-
MassMS-NW-9314 hematin C34H33FeN4O5 (Mass of molecular ion: 633)
Source Temperature: 220 °C Sample Temperature: 300 °C Direct, 75 eV
14.0 2.8 15.0 20.3 16.0 24.7 17.0 4.3 18.0 21.4 20.0 1.6 25.0 2.6 26.0 22.1 27.0 39.9 28.0 100.0 29.0 36.1 30.0 23.5 31.0 1.0 37.0 1.7 38.0 2.9 39.0 15.7 40.0 5.6 41.0 34.1 42.0 18.0 43.0 21.9 44.0 26.9 51.0 1.4 53.0 2.8 54.0 1.6 55.0 9.6 56.0 7.9 57.0 9.7 58.0 1.6 65.0 1.4 67.0 4.2 68.0 1.3 69.0 4.1 70.0 3.5 71.0 4.0 77.0 1.8 79.0 2.1 80.0 1.9 81.0 2.8 82.0 1.4 83.0 2.0 84.0 1.2 85.0 2.1 91.0 2.3 92.0 1.0 93.0 1.9 94.0 4.8 95.0 2.7 97.0 1.4 105.0 2.0 106.0 1.7 107.0 2.3 108.0 7.6 109.0 3.4 119.0 1.1 120.0 1.4 121.0 1.5 122.0 6.3 123.0 3.4 136.0 1.3 137.0 1.8 144.0 1.1 194.0 1.0 200.5 1.8 201.0 2.2 201.5 1.5 202.0 1.3 206.0 1.0 206.5 1.1 207.0 3.3 207.5 4.0 208.0 4.6 208.5 3.0 209.0 2.1 209.5 1.0 212.5 1.2 213.0 2.3 213.5 2.9 214.0 5.3 214.5 5.3 215.0 6.3 215.5 4.4 216.0 3.2 216.5 1.7 219.0 1.8 219.5 1.9 220.0 3.4 220.5 3.5 221.0 5.1 221.5 4.5 222.0 6.3 222.5 5.1 223.0 4.4 223.5 2.8 224.0 1.3 225.5 1.2 226.0 2.1 226.5 1.8 227.0 2.8 227.5 2.2 228.0 3.6 228.5 3.0 229.0 4.6 229.5 4.1 230.0 4.5 230.5 3.6 231.0 2.6 232.0 1.4 232.5 1.4 233.0 1.9 233.5 1.2 234.0 1.7 234.5 1.4 235.0 1.9 235.5 1.6 236.0 2.5 236.5 2.5 237.0 3.4 237.5 3.6 238.0 3.0 238.5 1.3 239.0 1.3 240.0 1.3 241.0 1.2 242.0 1.1 243.0 1.5 243.5 1.5 244.0 2.5 244.5 2.9 245.0 3.0 245.5 1.1 251.0 1.4 251.5 1.7 252.0 2.5 259.0 1.3 428.0 1.1 429.0 1.6 430.0 1.7 431.0 2.2 432.0 1.9 433.0 2.2 434.0 2.0 441.0 1.3 442.0 1.6 443.0 2.6 444.0 2.7 445.0 3.8 446.0 3.8 447.0 4.4 448.0 4.5 449.0 1.3 455.0 1.6 456.0 1.8 457.0 3.2 458.0 3.2 459.0 5.0 460.0 5.2 461.0 6.8 462.0 8.1 463.0 2.5 469.0 1.5 470.0 1.7 471.0 2.4 472.0 2.7 473.0 4.4 474.0 5.6 475.0 7.3 476.0 11.5 477.0 3.6 483.0 1.4 484.0 1.5 485.0 1.6 486.0 1.9 487.0 2.9 488.0 5.2 489.0 6.2 490.0 12.0 491.0 4.3 492.0 1.0 497.0 1.2 498.0 1.7 499.0 1.1 500.0 1.5 501.0 1.9 502.0 4.4 503.0 4.2 504.0 10.8 505.0 3.8 512.0 1.8 514.0 1.0 516.0 3.1 517.0 2.2 518.0 6.5 519.0 2.4 526.0 1.4 530.0 1.8 532.0 2.9 533.0 1.1
KBr disc
nujol mull
