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SAB-902 / ai-22:0 / 19-Methylheneicosanoic acid ME

Names: Methyl 19-methylhenicosanoate;  19-Methylhenicosanoic acid methyl ester

Formula: C23H46O2

Molar mass: 354.615 Da

Monoisotopic mass: 354.350 Da

SMILES: CCC(C)CCCCCCCCCCCCCCCCCC(=O)OC

InChI Key: LTUHSZPWIRXBOV-UHFFFAOYSA-N

InChI: 1S/C23H46O2/c1-4-22(2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23(24)25-3/h22H,4-21H2,1-3H3

Typical retention indexes:
- ECL on BPX70: 21.724
- ECL on Wax: 21.681
- ECL on 5% phenyl: 21.723
- KI on Wax: 2800
- KI on 5% phenyl: 2502

Non-derivatized:

Name: 19-Methylhenicosanoic acid

Formula: C22H44O2

Molar mass: 340.588 Da

SMILES: CCC(C)CCCCCCCCCCCCCCCCCC(O)=O

InChI Key: CDGJKEUOLAMVSS-UHFFFAOYSA-N

InChI: 1S/C22H44O2/c1-3-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)

Lipid Maps code: LMFA01020227



Data are acquired on Agilent 5972, 5973 and 5975 instruments at Nofima, Institute of Marine Research and University of Bergen.
Molecular structures are created in Open Babel.