Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CO | 3261.1 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CO | 2793.8 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=O)CO | 3057.1 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #1 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C)O[Si](C)(C)C | 3168.4 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #1 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C)O[Si](C)(C)C | 3117.4 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #1 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C)O[Si](C)(C)C | 3529.3 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=O)CO[Si](C)(C)C | 3108.0 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=O)CO[Si](C)(C)C | 3108.5 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=O)CO[Si](C)(C)C | 3509.7 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #3 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3167.5 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #3 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3099.7 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #3 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3494.9 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #4 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CO)O[Si](C)(C)C | 3073.4 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #4 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CO)O[Si](C)(C)C | 3070.0 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #4 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CO)O[Si](C)(C)C | 3567.2 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #5 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CO)O[Si](C)(C)C | 2994.0 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #5 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CO)O[Si](C)(C)C | 3048.2 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #5 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CO)O[Si](C)(C)C | 3557.2 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #1 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C)O[Si](C)(C)C | 3117.0 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #1 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C)O[Si](C)(C)C | 3186.6 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #1 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C)O[Si](C)(C)C | 3493.9 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3055.6 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3157.6 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C)=CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C)O[Si](C)(C)C | 3492.4 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3701.6 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3646.2 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #1 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3719.7 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=O)CO[Si](C)(C)C(C)(C)C | 3627.3 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=O)CO[Si](C)(C)C(C)(C)C | 3575.3 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=O)CO[Si](C)(C)C(C)(C)C | 3704.0 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3672.4 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3611.1 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #3 | CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3710.5 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CO)O[Si](C)(C)C(C)(C)C | 3562.2 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CO)O[Si](C)(C)C(C)(C)C | 3536.2 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #4 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CO)O[Si](C)(C)C(C)(C)C | 3755.5 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #5 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CO)O[Si](C)(C)C(C)(C)C | 3517.8 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #5 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CO)O[Si](C)(C)C(C)(C)C | 3534.8 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #5 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CO)O[Si](C)(C)C(C)(C)C | 3760.1 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3823.8 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3859.9 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TBDMS,isomer #1 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3714.9 | Standard polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3781.1 | Semi standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3819.4 | Standard non polar | 33892256 | (8R,9S,10R,13S,14S,16R,17S)-16-Ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one,3TBDMS,isomer #2 | CCC1CC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4C3CCC2(C)C1C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3730.6 | Standard polar | 33892256 |
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