Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 205.557 | 30932474 | DeepCCS | [M+Na]+ | 180.784 | 30932474 |
Predicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC21C | 2896.9 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC21C | 2778.1 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC21C | 3262.8 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #2 | C#CC1(O)CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 2931.2 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #2 | C#CC1(O)CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 2727.7 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #2 | C#CC1(O)CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3276.2 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #3 | C#CC1(O)CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2900.7 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #3 | C#CC1(O)CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2766.4 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TMS,isomer #3 | C#CC1(O)CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 3358.8 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 2959.7 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 2797.2 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O[Si](C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3208.2 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #2 | C#CC1(O[Si](C)(C)C)CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2935.2 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #2 | C#CC1(O[Si](C)(C)C)CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2847.7 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #2 | C#CC1(O[Si](C)(C)C)CCC2C3C(O)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 3285.4 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #3 | C#CC1(O)CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2907.9 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #3 | C#CC1(O)CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2781.1 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TMS,isomer #3 | C#CC1(O)CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 3315.2 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,3TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2931.6 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,3TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 2834.3 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,3TMS,isomer #1 | C#CC1(O[Si](C)(C)C)CCC2C3C(O[Si](C)(C)C)C=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC21C | 3182.1 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC21C | 3148.2 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC21C | 3084.6 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC21C | 3409.6 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #2 | C#CC1(O)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3179.9 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #2 | C#CC1(O)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3027.4 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #2 | C#CC1(O)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3445.4 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #3 | C#CC1(O)CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3148.4 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #3 | C#CC1(O)CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3057.4 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,1TBDMS,isomer #3 | C#CC1(O)CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3518.1 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3445.8 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3358.2 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O)CCC4(C)C3CCC21C | 3435.1 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3391.8 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3396.9 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #2 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3508.4 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #3 | C#CC1(O)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3381.2 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #3 | C#CC1(O)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3326.3 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,2TBDMS,isomer #3 | C#CC1(O)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3570.7 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,3TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3618.0 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,3TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3587.9 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-17-Ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol,3TBDMS,isomer #1 | C#CC1(O[Si](C)(C)C(C)(C)C)CCC2C3C(O[Si](C)(C)C(C)(C)C)C=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C | 3427.5 | Standard polar | 33892256 |
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