Betamethasone(378-44-9) IR1
Product NameBetamethasone
CAS378-44-9
Molecular FormulaC22H29FO5
Molecular Weight392.47
InChIInChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/s3
InChIKey UREBDLICKHMUKA-IVGDLNKNNA-N
SmilesF[C@]12[C@H](C[C@@]3([C@@](O)(C(=O)CO)[C@@H](C)C[C@@]3([H])[C@]1([H])CCC1=CC(=O)C=C[C@]21C)C)O |&1:1,2,4,5,11,14,16,26,r|
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MassMS-IW-4299 9alpha-fluoro-11beta,17,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione C22H29FO5 (Mass of molecular ion: 392)
Source Temperature: 160 °C Sample Temperature: 130 °C Direct, 75 eV
17.0 2.5 18.0 13.3 27.0 1.2 28.0 4.7 29.0 7.3 30.0 6.7 31.0 3.7 32.0 2.0 39.0 1.7 41.0 6.3 42.0 1.1 43.0 6.7 53.0 2.4 55.0 6.0 57.0 2.9 60.0 2.0 65.0 2.0 67.0 2.9 69.0 4.9 71.0 2.3 77.0 5.4 78.0 1.1 79.0 3.6 81.0 3.4 83.0 2.0 85.0 1.5 87.0 1.9 91.0 9.5 92.0 2.1 93.0 4.0 94.0 1.5 95.0 3.8 96.0 1.2 97.0 2.2 99.0 1.1 103.0 1.7 105.0 3.7 106.0 1.0 107.0 9.8 108.0 4.0 109.0 4.9 110.0 1.4 111.0 3.0 113.0 1.2 115.0 2.7 116.0 1.0 117.0 3.0 119.0 3.3 120.0 2.3 121.0 37.8 122.0 100.0 123.0 11.9 124.0 2.6 125.0 2.6 127.0 1.7 128.0 1.6 129.0 1.7 131.0 2.6 132.0 1.0 133.0 5.0 134.0 7.4 135.0 11.9 136.0 4.7 137.0 3.3 138.0 1.0 139.0 6.2 140.0 1.3 141.0 2.4 143.0 1.2 144.0 1.0 145.0 4.0 146.0 3.2 147.0 12.2 148.0 2.1 149.0 2.4 151.0 1.4 152.0 1.9 153.0 2.0 155.0 1.0 157.0 1.6 158.0 2.3 159.0 5.9 160.0 9.6 161.0 4.9 162.0 1.0 163.0 1.8 165.0 2.1 167.0 1.2 169.0 1.1 171.0 3.3 172.0 1.5 173.0 3.0 174.0 1.3 175.0 1.8 177.0 1.4 178.0 1.1 179.0 2.1 181.0 1.5 183.0 1.3 184.0 2.0 185.0 2.9 186.0 3.9 187.0 4.3 188.0 1.2 189.0 1.8 191.0 1.3 193.0 1.1 195.0 1.9 197.0 2.1 199.0 1.7 202.0 1.3 203.0 1.0 207.0 1.0 208.0 1.3 209.0 2.5 210.0 1.3 211.0 2.7 212.0 1.2 213.0 4.2 214.0 1.7 221.0 1.6 222.0 1.0 223.0 8.7 224.0 3.4 225.0 3.1 226.0 1.7 227.0 3.9 228.0 1.2 236.0 1.6 237.0 3.4 238.0 4.7 239.0 2.5 240.0 2.4 241.0 3.0 242.0 9.8 243.0 2.3 251.0 1.2 253.0 8.9 254.0 2.6 255.0 7.7 256.0 2.2 263.0 1.0 267.0 1.1 268.0 3.3 269.0 1.7 277.0 1.7 279.0 1.7 281.0 1.4 284.0 2.4 294.0 1.0 295.0 2.3 296.0 1.1 297.0 1.0 299.0 1.0 312.0 9.9 313.0 2.8 314.0 1.1 324.0 2.0 325.0 1.1 333.0 2.3 342.0 25.0 343.0 6.4 344.0 1.2 372.0 1.4
in DMSO-d6
KBr disc
nujol mull
