β-Estradiol(50-28-2) IR2
Product Nameβ-Estradiol
CAS50-28-2
Molecular FormulaC18H24O2
Molecular Weight272.39
InChIInChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/s3
InChIKey VOXZDWNPVJITMN-RBWZDWSONA-N
SmilesC[C@@]12[C@H](CC[C@@]1([H])[C@]1([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC2)O |&1:1,2,5,7,18,r|
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MassMS-IW-4286 estradiol-17beta C18H24O2 (Mass of molecular ion: 272)
Source Temperature: 190 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.0 18.0 5.8 27.0 1.0 29.0 1.2 39.0 1.5 41.0 4.1 43.0 2.3 53.0 1.9 55.0 4.5 57.0 1.3 65.0 1.6 67.0 2.9 69.0 1.5 77.0 4.9 78.0 1.0 79.0 5.7 81.0 3.3 83.0 1.1 91.0 6.8 92.0 1.4 93.0 4.8 94.0 1.7 95.0 3.8 97.0 1.4 103.0 1.9 105.0 5.1 106.0 1.3 107.0 8.4 108.0 3.1 109.0 1.5 110.0 1.1 115.0 5.4 116.0 2.5 117.0 3.2 119.0 2.0 120.0 4.6 121.0 5.3 122.0 1.0 127.0 4.8 128.0 3.4 129.0 2.7 131.0 7.7 132.0 3.4 133.0 21.3 134.0 5.9 135.0 1.4 141.0 3.5 142.0 1.0 143.0 1.2 144.0 7.2 145.0 15.9 146.0 33.4 147.0 11.4 148.0 1.7 151.0 1.4 152.0 1.4 153.0 1.4 155.0 1.0 157.0 12.5 158.0 13.3 159.0 22.8 160.0 34.6 161.0 5.0 165.0 2.0 167.0 1.0 169.0 1.2 170.0 3.2 171.0 6.3 172.0 27.6 173.0 7.4 174.0 1.4 175.0 3.6 179.0 1.0 181.0 1.5 182.0 1.0 183.0 3.4 184.0 2.4 185.0 8.7 186.0 15.5 187.0 3.2 188.0 6.7 189.0 1.3 195.0 1.4 196.0 1.2 197.0 6.2 198.0 3.2 199.0 5.1 200.0 3.2 201.0 2.0 202.0 1.0 209.0 1.1 211.0 6.4 212.0 2.8 213.0 34.4 214.0 6.2 215.0 4.6 225.0 5.6 226.0 7.0 227.0 2.0 228.0 4.5 229.0 1.2 235.0 1.5 237.0 1.4 239.0 3.3 244.0 4.7 250.0 1.3 252.0 2.9 253.0 4.2 254.0 27.7 255.0 5.6 256.0 1.0 270.0 1.6 271.0 2.0 272.0 100.0 273.0 19.9 274.0 2.3 286.0 1.6
KBr disc
nujol mull
