AGARIC ACID(666-99-9) MS
Product NameAGARIC ACID
CAS666-99-9
Molecular FormulaC22H40O7
Molecular Weight416.55
InChIInChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey HZLCGUXUOFWCCN-UHFFFAOYSA-N
SmilesC(C(O)=O)C(O)(C(O)=O)C(C(O)=O)CCCCCCCCCCCCCCCC
-
MassMS-NW-7192 2-hydroxy-1,2,3-nonadecanetricarboxylic acid C22H40O7 3/2H2O (Mass of molecular ion: 416)
Source Temperature: 190 °C Sample Temperature: 170 °C Direct, 75 eV
15.0 1.1 16.0 1.6 17.0 4.5 18.0 20.6 27.0 15.1 28.0 7.5 29.0 38.1 39.0 9.9 40.0 2.6 41.0 74.9 42.0 14.2 43.0 100.0 44.0 36.7 45.0 1.8 52.0 1.0 53.0 8.5 54.0 12.9 55.0 65.2 56.0 15.6 57.0 51.6 58.0 28.0 59.0 21.7 60.0 3.2 65.0 1.7 66.0 1.9 67.0 19.0 68.0 11.3 69.0 30.7 70.0 10.2 71.0 22.3 72.0 1.7 73.0 4.8 77.0 1.8 79.0 6.5 80.0 5.6 81.0 18.9 82.0 13.9 83.0 20.7 84.0 9.6 85.0 10.0 86.0 1.4 87.0 7.1 91.0 1.9 93.0 5.2 94.0 6.4 95.0 16.1 96.0 12.5 97.0 19.9 98.0 22.0 99.0 3.6 100.0 2.7 102.0 23.3 103.0 7.8 105.0 1.4 107.0 4.0 108.0 3.8 109.0 9.9 110.0 5.8 111.0 8.7 112.0 7.7 113.0 4.4 114.0 1.4 115.0 24.4 116.0 2.8 119.0 1.3 121.0 4.3 122.0 4.2 123.0 6.4 124.0 4.5 125.0 4.3 126.0 18.9 127.0 3.0 128.0 12.4 129.0 6.7 130.0 1.6 131.0 1.5 133.0 1.4 134.0 1.1 135.0 3.7 136.0 3.7 137.0 5.6 138.0 5.4 139.0 5.4 140.0 7.6 141.0 5.2 142.0 1.7 144.0 2.0 146.0 6.9 147.0 4.8 148.0 1.7 149.0 2.7 150.0 4.8 151.0 4.8 152.0 5.2 153.0 3.4 154.0 4.7 155.0 2.4 156.0 1.9 157.0 1.0 158.0 1.0 159.0 1.7 163.0 2.5 164.0 2.4 165.0 2.8 166.0 3.7 167.0 2.1 168.0 3.9 169.0 1.8 170.0 5.6 171.0 1.2 177.0 2.0 178.0 2.1 179.0 2.3 180.0 2.6 181.0 1.8 182.0 1.6 183.0 1.0 184.0 6.8 188.0 1.3 191.0 1.4 192.0 1.5 193.0 1.7 194.0 2.8 195.0 1.5 196.0 1.8 198.0 1.7 205.0 1.1 207.0 1.2 208.0 1.0 210.0 1.9 221.0 1.0 222.0 2.4 223.0 1.1 224.0 1.8 234.0 1.7 235.0 1.7 247.0 1.6 248.0 2.1 262.0 1.0 263.0 2.3 264.0 1.8 265.0 2.6 266.0 1.9 267.0 2.1 282.0 1.8 283.0 1.1 290.0 1.3 291.0 1.6 292.0 1.3 293.0 1.3 306.0 2.5 308.0 4.3 309.0 1.3 310.0 1.2 316.0 1.3 318.0 3.1 324.0 1.4 326.0 2.4 334.0 6.8 335.0 2.5 336.0 3.4 337.0 1.0 352.0 3.4 353.0 2.3 370.0 1.3
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C22 H40 O7 0.038 g : 0.5 ml DMSO-d6 2-hydroxy-1,2,3-nonadecanetricarboxylic acid 
Assign. Shift(ppm)
A 2.888 B *1 2.49 C *1 2.445 D 1.648 E 1.37 F 1.23 G 0.853
Hz ppm Int.1163.08 2.911 35 1146.84 2.870 40 990.43 2.479 41 984.23 2.463 28 982.09 2.458 28 972.48 2.434 28 970.34 2.428 26 508.14 1.272 56 493.61 1.236 1000 462.20 1.157 32 457.50 1.145 21 454.93 1.139 23 348.09 0.871 63 341.68 0.855 167 334.63 0.838 73
KBr disc
nujol mull
