Betamethasone 17,21-dipropionate(5593-20-4) MS
Product NameBetamethasone 17,21-dipropionate
CAS5593-20-4
Molecular FormulaC28H37FO7
Molecular Weight504.6
InChIInChI=1/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/s3
InChIKey CIWBQSYVNNPZIQ-NHOFSDNKNA-N
SmilesC([C@]1([C@H](C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C)OC(=O)CC)(=O)COC(=O)CC |&1:1,2,4,6,16,18,20,23,r|
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MassMS2014-05023CW 9-fluoro-11beta,17,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 17,21-dipropionate C28H37FO7 (Mass of molecular ion: 504)
Source Temperature: 255 °C Sample Temperature: 75 °C Direct, 70 eV
27.0 2.3 28.0 1.9 29.0 30.1 41.0 3.4 43.0 5.6 53.0 1.5 55.0 3.3 56.0 1.0 57.0 100.0 58.0 3.4 65.0 1.0 67.0 2.1 69.0 2.1 73.0 1.0 74.0 1.0 77.0 3.6 79.0 3.1 81.0 3.0 87.0 4.3 91.0 7.8 92.0 1.8 93.0 4.1 94.0 1.1 95.0 3.4 97.0 1.0 103.0 1.1 105.0 3.1 107.0 7.7 108.0 3.0 109.0 5.3 110.0 1.0 111.0 2.9 115.0 8.1 116.0 1.2 117.0 2.2 119.0 2.4 120.0 1.7 121.0 47.2 122.0 29.8 123.0 5.5 124.0 1.4 125.0 2.8 127.0 1.8 128.0 1.3 129.0 1.5 131.0 2.6 132.0 1.0 133.0 3.7 134.0 4.3 135.0 18.6 136.0 4.6 137.0 3.0 139.0 2.0 141.0 1.5 143.0 1.2 145.0 3.3 146.0 2.0 147.0 18.0 148.0 2.9 149.0 2.5 150.0 2.3 151.0 1.8 152.0 2.4 153.0 4.5 155.0 1.3 157.0 1.9 158.0 1.4 159.0 5.9 160.0 8.0 161.0 6.2 162.0 1.3 163.0 2.3 165.0 2.7 166.0 1.0 167.0 1.0 169.0 1.4 171.0 8.3 172.0 1.9 173.0 5.7 174.0 1.4 175.0 3.0 176.0 1.2 177.0 5.2 178.0 2.0 179.0 3.0 181.0 1.7 183.0 1.1 185.0 3.9 186.0 2.9 187.0 10.3 188.0 2.0 189.0 5.0 190.0 1.1 191.0 2.7 193.0 2.5 195.0 3.0 197.0 2.0 199.0 1.4 201.0 1.0 203.0 2.7 205.0 1.6 207.0 2.3 208.0 2.0 209.0 2.0 210.0 1.0 211.0 2.4 212.0 1.2 213.0 2.8 214.0 1.0 215.0 1.4 217.0 1.2 221.0 4.2 222.0 1.5 223.0 7.8 224.0 2.5 225.0 3.6 226.0 1.4 227.0 2.3 233.0 1.2 235.0 2.8 236.0 2.8 237.0 5.0 238.0 3.3 239.0 4.4 240.0 1.8 241.0 3.7 242.0 1.5 243.0 1.2 249.0 1.5 251.0 1.6 253.0 3.7 254.0 2.0 255.0 1.8 256.0 1.2 257.0 1.1 259.0 1.2 261.0 1.0 262.0 1.4 263.0 1.4 265.0 1.5 266.0 1.1 267.0 7.3 268.0 2.1 269.0 1.9 275.0 1.3 276.0 1.9 277.0 30.6 278.0 7.3 279.0 5.0 280.0 1.5 281.0 1.0 282.0 2.6 283.0 1.3 285.0 1.7 293.0 2.8 294.0 2.8 295.0 85.8 296.0 19.0 297.0 8.0 298.0 1.7 305.0 1.0 308.0 1.5 309.0 1.3 311.0 1.3 312.0 1.3 313.0 17.2 314.0 4.4 315.0 90.0 316.0 19.5 317.0 3.4 318.0 1.5 319.0 1.0 321.0 1.2 323.0 5.9 324.0 1.5 325.0 1.4 329.0 2.0 331.0 1.1 333.0 12.7 334.0 2.9 335.0 1.5 336.0 5.0 337.0 1.8 341.0 2.1 343.0 21.1 344.0 5.0 345.0 1.2 351.0 2.0 353.0 1.1 354.0 4.5 355.0 1.5 356.0 1.1 361.0 2.3 371.0 1.0 374.0 2.7 382.0 1.5 410.0 11.6 411.0 3.7 412.0 1.0 417.0 4.0 418.0 1.1 430.0 1.1 484.0 9.3 485.0 2.9
in CDCl3
KBr disc
nujol mull
