Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione | CC12CC(=O)C3C(CCC4CCCCC34C)C1CCC2=O | 2711.8 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione | CC12CC(=O)C3C(CCC4CCCCC34C)C1CCC2=O | 2382.1 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione | CC12CC(=O)C3C(CCC4CCCCC34C)C1CCC2=O | 2489.7 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=O)CCC12 | 2540.1 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=O)CCC12 | 2386.4 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(=O)CCC12 | 2899.8 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #2 | CC12C=C(O[Si](C)(C)C)C3C(CCC4CCCCC43C)C1CCC2=O | 2448.6 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #2 | CC12C=C(O[Si](C)(C)C)C3C(CCC4CCCCC43C)C1CCC2=O | 2320.2 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #2 | CC12C=C(O[Si](C)(C)C)C3C(CCC4CCCCC43C)C1CCC2=O | 2935.8 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #3 | CC12CC(=O)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C | 2571.9 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #3 | CC12CC(=O)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C | 2324.0 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TMS,isomer #3 | CC12CC(=O)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C | 2837.3 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)=CCC12 | 2537.3 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)=CCC12 | 2411.3 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C)CC2(C)C(O[Si](C)(C)C)=CCC12 | 2896.0 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TMS,isomer #2 | CC12C=C(O[Si](C)(C)C)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C | 2421.5 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TMS,isomer #2 | CC12C=C(O[Si](C)(C)C)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C | 2349.4 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TMS,isomer #2 | CC12C=C(O[Si](C)(C)C)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C | 2971.1 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=O)CCC12 | 2776.5 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=O)CCC12 | 2657.9 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(=O)CCC12 | 3060.6 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #2 | CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CCCCC43C)C1CCC2=O | 2685.7 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #2 | CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CCCCC43C)C1CCC2=O | 2523.7 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #2 | CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CCCCC43C)C1CCC2=O | 3096.9 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #3 | CC12CC(=O)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 2820.9 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #3 | CC12CC(=O)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 2474.1 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,1TBDMS,isomer #3 | CC12CC(=O)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 3000.9 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TBDMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 3013.0 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TBDMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 2701.3 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TBDMS,isomer #1 | CC12CCCCC1CCC1C2=C(O[Si](C)(C)C(C)(C)C)CC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 3146.2 | Standard polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TBDMS,isomer #2 | CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 2900.1 | Semi standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TBDMS,isomer #2 | CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 2649.7 | Standard non polar | 33892256 | (8S,9R,10S,13S,14S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione,2TBDMS,isomer #2 | CC12C=C(O[Si](C)(C)C(C)(C)C)C3C(CCC4CCCCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C | 3218.5 | Standard polar | 33892256 |
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