[(E)-1,1-bis(oxidanyl)-4-oxidanylidene-henicos-12-en-2-yl]azanium methanoate

Systemtic Name: [(E)-1,1-bis(oxidanyl)-4-oxidanylidene-henicos-12-en-2-yl]azanium methanoate Openeye Name: [(E)-1-(dihydroxymethyl)-3-oxo-icos-11-enyl]ammonium formate CAS Name: [(E)-1,1-dihydroxy-4-oxoheneicos-12-en-2-yl]ammonium formate IUPAC Name: [(E)-1,1-dihydroxy-4-oxohenicos-12-en-2-yl]azanium formate Traditional Name: [(E)-1-(dihydroxymethyl)-3-keto-eicos-11-enyl]ammonium formate Formula: C22H43NO5 MolecularWeight: 401.58052

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)CC(C(O)O)[NH3+].C(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)CC(C(O)O)[NH3+].C(=O)[O-]

InChI

InChI=1S/C21H41NO3.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)18-20(22)21(24)25;2-1-3/h9-10,20-21,24-25H,2-8,11-18,22H2,1H3;1H,(H,2,3)/b10-9+;