(1R,4aS,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydro phenanthrene-1-carboxylic acid(79-54-9) MS
Product Name(1R,4aS,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydro phenanthrene-1-carboxylic acid
CAS79-54-9
Molecular FormulaC20H30O2
Molecular Weight302.45
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey RWWVEQKPFPXLGL-ONCXSQPRSA-N
Smiles[C@@]1(C)(C(O)=O)[C@@]2([H])[C@@](C)([C@]3([H])C(CC2)=CC(C(C)C)=CC3)CCC1
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MassMS-IW-7223 levopimaric acid C20H30O2 (Mass of molecular ion: 302)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
17.0 2.2 18.0 8.2 27.0 8.8 28.0 6.7 29.0 10.5 39.0 9.4 40.0 1.5 41.0 41.5 42.0 2.7 43.0 39.3 44.0 3.4 45.0 2.8 51.0 3.0 52.0 1.2 53.0 10.5 54.0 1.3 55.0 25.7 56.0 2.3 57.0 4.2 59.0 2.1 63.0 1.5 65.0 7.6 66.0 1.7 67.0 17.7 68.0 2.1 69.0 12.7 70.0 1.2 71.0 2.1 76.0 1.2 77.0 17.7 78.0 5.6 79.0 22.8 80.0 3.2 81.0 22.9 82.0 3.3 83.0 4.4 85.0 1.1 87.0 9.1 89.0 1.9 91.0 78.8 92.0 53.5 93.0 28.7 94.0 3.8 95.0 15.5 96.0 2.9 97.0 3.8 99.0 1.4 100.0 1.7 102.0 1.3 103.0 5.5 104.0 5.6 105.0 50.4 106.0 9.0 107.0 15.4 108.0 4.1 109.0 20.5 110.0 2.9 111.0 3.3 113.0 1.7 115.0 14.4 116.0 5.3 117.0 27.0 118.0 6.5 119.0 23.3 120.0 5.8 121.0 24.5 122.0 6.1 123.0 16.8 124.0 1.8 125.0 1.8 127.0 4.2 128.0 12.9 129.0 17.1 130.0 5.0 131.0 39.1 132.0 8.3 133.0 40.3 134.0 44.0 135.0 42.2 136.0 43.1 137.0 6.3 139.0 8.8 140.0 1.2 141.0 11.0 142.0 6.8 143.0 17.2 144.0 4.5 145.0 14.9 146.0 55.7 147.0 19.0 148.0 22.8 149.0 12.1 150.0 2.4 151.0 3.5 152.0 3.2 153.0 4.7 154.0 3.0 155.0 8.4 156.0 4.0 157.0 16.6 158.0 4.1 159.0 15.0 160.0 5.6 161.0 4.9 162.0 2.8 165.0 4.3 166.0 2.1 167.0 10.3 168.0 3.4 169.0 7.0 170.0 2.2 171.0 8.5 172.0 3.3 173.0 9.1 174.0 2.9 175.0 2.6 178.0 6.7 179.0 3.0 180.0 1.2 181.0 2.6 182.0 1.4 183.0 4.8 184.0 1.8 185.0 15.0 186.0 4.7 187.0 28.6 188.0 6.2 189.0 1.9 191.0 2.0 193.0 1.6 195.0 1.9 197.0 5.3 198.0 2.2 199.0 6.1 200.0 2.3 201.0 5.8 202.0 2.1 203.0 1.2 206.0 1.0 209.0 1.2 211.0 2.5 212.0 1.4 213.0 23.8 214.0 5.8 215.0 5.1 216.0 1.5 218.0 1.1 223.0 1.5 225.0 1.8 227.0 1.6 228.0 1.1 231.0 1.0 237.0 1.4 239.0 9.3 240.0 2.5 241.0 31.6 242.0 6.6 243.0 8.7 244.0 1.8 245.0 1.1 252.0 1.3 254.0 4.5 255.0 2.6 256.0 26.0 257.0 10.5 258.0 8.4 259.0 21.2 260.0 4.1 284.0 1.1 285.0 4.1 286.0 1.0 287.0 20.8 288.0 4.4 300.0 1.6 301.0 1.4 302.0 100.0 303.0 23.7 304.0 3.2
in CDCl3
