Betamethasone 21-acetate(987-24-6) IR2
Product NameBetamethasone 21-acetate
CAS987-24-6
Molecular FormulaC24H31FO6
Molecular Weight434.5
InChIInChI=1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/s3
InChIKey AKUJBENLRBOFTD-OBGMOZMVNA-N
Smiles[C@@]12([H])C[C@H](C)[C@](O)(C(=O)COC(=O)C)[C@@]1(C)C[C@H](O)[C@]1(F)[C@@]3(C)C=CC(=O)C=C3CC[C@@]21[H] |&1:0,3,5,14,17,19,21,31,r|
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MassMS2014-05022CW 9alpha-fluoro-11beta,17,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 21-monoacetate C24H31FO6 (Mass of molecular ion: 434)
Source Temperature: 255 °C Sample Temperature: 70 °C Direct, 70 eV
15.0 1.2 18.0 1.4 27.0 1.4 28.0 2.2 29.0 2.3 30.0 1.1 31.0 1.6 39.0 2.1 41.0 9.3 42.0 1.7 43.0 57.0 44.0 1.4 53.0 4.1 55.0 8.5 57.0 2.5 59.0 1.3 65.0 2.7 67.0 4.6 69.0 5.9 70.0 2.6 71.0 3.2 73.0 3.3 77.0 8.1 78.0 1.7 79.0 5.6 80.0 1.0 81.0 4.7 83.0 2.4 84.0 1.6 85.0 2.2 87.0 1.1 88.0 5.3 91.0 16.2 92.0 3.9 93.0 6.3 94.0 1.5 95.0 5.9 96.0 1.6 97.0 3.1 99.0 1.8 100.0 1.0 101.0 5.9 102.0 1.5 103.0 2.8 105.0 6.1 106.0 1.7 107.0 9.3 108.0 3.4 109.0 8.1 110.0 1.8 111.0 4.2 112.0 1.0 113.0 2.5 115.0 4.6 116.0 2.3 117.0 8.0 118.0 1.2 119.0 4.5 120.0 4.6 121.0 100.0 122.0 75.9 123.0 12.9 124.0 2.8 125.0 4.2 126.0 1.6 127.0 3.0 128.0 3.0 129.0 3.5 130.0 3.2 131.0 5.2 132.0 1.9 133.0 7.5 134.0 11.8 135.0 24.9 136.0 6.2 137.0 7.2 138.0 2.1 139.0 7.2 140.0 1.5 141.0 4.1 142.0 1.6 143.0 3.3 144.0 2.1 145.0 7.6 146.0 5.9 147.0 34.8 148.0 5.8 149.0 4.1 150.0 1.9 151.0 3.4 152.0 3.3 153.0 4.6 154.0 1.3 155.0 2.4 156.0 1.0 157.0 3.1 158.0 3.1 159.0 12.5 160.0 10.3 161.0 9.2 162.0 2.1 163.0 6.1 164.0 2.2 165.0 5.8 166.0 2.9 167.0 2.5 168.0 1.0 169.0 2.5 170.0 1.3 171.0 7.1 172.0 2.7 173.0 7.0 174.0 2.4 175.0 3.8 176.0 1.5 177.0 4.1 178.0 2.5 179.0 5.3 180.0 1.7 181.0 2.7 182.0 1.3 183.0 2.6 184.0 2.7 185.0 6.5 186.0 5.9 187.0 10.8 188.0 3.1 189.0 6.6 190.0 2.0 191.0 4.6 192.0 1.6 193.0 4.2 194.0 1.5 195.0 3.7 196.0 1.9 197.0 5.0 198.0 2.4 199.0 3.8 200.0 1.7 201.0 2.1 202.0 2.6 203.0 2.6 204.0 2.3 205.0 3.9 206.0 1.9 207.0 4.9 208.0 5.3 209.0 5.5 210.0 2.7 211.0 7.2 212.0 3.5 213.0 8.0 214.0 2.6 215.0 3.5 216.0 1.1 217.0 1.6 218.0 1.3 219.0 1.3 221.0 5.3 222.0 2.8 223.0 34.0 224.0 8.9 225.0 11.6 226.0 7.1 227.0 6.8 228.0 2.1 229.0 2.3 231.0 1.2 233.0 2.4 235.0 3.9 236.0 10.4 237.0 11.0 238.0 8.0 239.0 9.6 240.0 3.6 241.0 8.4 242.0 5.7 243.0 4.2 244.0 1.7 245.0 1.3 247.0 1.2 249.0 2.6 250.0 1.3 251.0 3.4 252.0 1.7 253.0 10.4 254.0 7.0 255.0 8.8 256.0 4.1 257.0 4.0 258.0 1.5 259.0 1.2 261.0 1.6 262.0 1.7 263.0 2.1 264.0 1.1 265.0 4.1 266.0 3.5 267.0 4.9 268.0 2.0 269.0 2.5 270.0 1.0 271.0 1.1 273.0 1.3 274.0 1.7 275.0 3.7 276.0 1.5 277.0 7.2 278.0 2.3 279.0 2.7 280.0 1.9 281.0 3.0 282.0 2.3 283.0 2.7 284.0 2.7 285.0 2.7 286.0 1.4 290.0 1.1 291.0 1.3 293.0 3.8 294.0 1.9 295.0 12.4 296.0 3.4 297.0 2.7 298.0 1.0 301.0 1.1 303.0 1.5 304.0 5.5 305.0 1.7 306.0 1.0 307.0 1.8 308.0 2.5 309.0 1.6 311.0 2.0 312.0 3.1 313.0 4.9 314.0 1.4 315.0 10.5 316.0 2.4 318.0 1.5 321.0 1.0 324.0 1.3 325.0 1.9 326.0 2.1 327.0 1.5 328.0 1.8 329.0 1.0 331.0 2.5 332.0 1.6 333.0 17.0 334.0 4.0 336.0 2.0 337.0 1.0 338.0 1.3 339.0 1.1 342.0 3.0 343.0 1.9 346.0 1.9 347.0 3.4 354.0 3.6 355.0 1.6 356.0 1.4 362.0 7.1 363.0 1.7 364.0 1.1 374.0 4.8 375.0 1.3 384.0 6.6 385.0 1.7 386.0 1.2 414.0 12.0 415.0 3.3 416.0 1.0 434.0 3.9 435.0 1.3
in DMSO-d6
KBr disc
nujol mull
