Structure | CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1C(O)C2(C)CCC1C2(C)C InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22) |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea | CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1C(O)C2(C)CCC1C2(C)C | 2163.8 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea | CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1C(O)C2(C)CCC1C2(C)C | 2163.9 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea | CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1C(O)C2(C)CCC1C2(C)C | 2952.1 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea | CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1C(O)C2(C)CCC1C2(C)C | 2952.2 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C)C=C1 | 2941.0 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C)C=C1 | 2677.3 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C)C=C1 | 3527.9 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #2 | CC1=CC=C(S(=O)(=O)NC(O)=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)C=C1 | 2948.3 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #2 | CC1=CC=C(S(=O)(=O)NC(O)=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)C=C1 | 2728.7 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #2 | CC1=CC=C(S(=O)(=O)NC(O)=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)C=C1 | 3299.5 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O)C3(C)C)[Si](C)(C)C)C=C1 | 2948.3 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O)C3(C)C)[Si](C)(C)C)C=C1 | 2893.8 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O)C3(C)C)[Si](C)(C)C)C=C1 | 3551.8 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)O[Si](C)(C)C)C=C1 | 2887.3 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)O[Si](C)(C)C)C=C1 | 2655.8 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)O[Si](C)(C)C)C=C1 | 3298.1 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #2 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2864.9 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #2 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2975.5 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #2 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1 | 3470.5 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)[Si](C)(C)C)C=C1 | 2884.0 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)[Si](C)(C)C)C=C1 | 2907.4 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)[Si](C)(C)C)C=C1 | 3381.1 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,3TMS,isomer #1 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2840.8 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,3TMS,isomer #1 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1 | 2947.2 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,3TMS,isomer #1 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O[Si](C)(C)C)C3(C)C)O[Si](C)(C)C)[Si](C)(C)C)C=C1 | 3247.8 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3156.4 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2922.3 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3593.5 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #2 | CC1=CC=C(S(=O)(=O)NC(O)=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)C=C1 | 3195.6 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #2 | CC1=CC=C(S(=O)(=O)NC(O)=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)C=C1 | 2985.3 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #2 | CC1=CC=C(S(=O)(=O)NC(O)=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)C=C1 | 3431.4 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O)C3(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3209.0 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O)C3(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3119.0 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,1TBDMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O)C3(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3627.2 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3310.2 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3143.8 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)NC(=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 3474.0 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #2 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3378.0 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #2 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3446.4 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #2 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O)C3(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3613.4 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3384.0 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3382.0 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,2TBDMS,isomer #3 | CC1=CC=C(S(=O)(=O)N(C(O)=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3558.2 | Standard polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,3TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3538.5 | Semi standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,3TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3657.4 | Standard non polar | 33892256 | 1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea,3TBDMS,isomer #1 | CC1=CC=C(S(=O)(=O)N(C(=NC2C3CCC(C)(C2O[Si](C)(C)C(C)(C)C)C3(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3470.5 | Standard polar | 33892256 |
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