[2-acetyloxy-4-[(2,2-dimethylpropylamino)-oxidanyl-methyl]phenyl] 4-methoxybenzoate; methanesulfonic acid

Systemtic Name: [2-acetyloxy-4-[(2,2-dimethylpropylamino)-oxidanyl-methyl]phenyl] 4-methoxybenzoate; methanesulfonic acid Openeye Name: [2-acetoxy-4-[(2,2-dimethylpropylamino)-hydroxy-methyl]phenyl] 4-methoxybenzoate; methanesulfonic acid CAS Name: methanesulfonic acid; 4-methoxybenzoic acid [2-acetyloxy-4-[(2,2-dimethylpropylamino)-hydroxymethyl]phenyl] ester IUPAC Name: [2-acetyloxy-4-[(2,2-dimethylpropylamino)-hydroxymethyl]phenyl] 4-methoxybenzoate; methanesulfonic acid Traditional Name: mesylic acid; 4-methoxybenzoic acid [2-acetoxy-4-[hydroxy-(neopentylamino)methyl]phenyl] ester Formula: C23H31NO9S MolecularWeight: 497.55854

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=CC(=C1)C(NCC(C)(C)C)O)OC(=O)C2=CC=C(C=C2)OC.CS(=O)(=O)O

Isomeric SMILES

CC(=O)OC1=C(C=CC(=C1)C(NCC(C)(C)C)O)OC(=O)C2=CC=C(C=C2)OC.CS(=O)(=O)O

InChI

InChI=1S/C22H27NO6.CH4O3S/c1-14(24)28-19-12-16(20(25)23-13-22(2,3)4)8-11-18(19)29-21(26)15-6-9-17(27-5)10-7-15;1-5(2,3)4/h6-12,20,23,25H,13H2,1-5H3;1H3,(H,2,3,4)