種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCC[N+](C)(C)C |
SMILES | CACTVS | 3.341 | CCCCCCCCCCCC(=O)OCC(O)CO[P](O)(=O)OCC[N+](C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O |
InChI | InChI | 1.03 | InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1 |
InChIKey | InChI | 1.03 | BWKILASWCLJPBO-UHFFFAOYSA-O |