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SAB-825 / i-23:0 / 21-Methyldocosanoic acid ME

Names: Methyl 21-methyldocosanoate;  21-Methyldocosanoic acid methyl ester;  Methyl 21-methylbehenate;  21-Methylbehenic acid methyl ester

Formula: C24H48O2

Molar mass: 368.642 Da

Monoisotopic mass: 368.365 Da

SMILES: CC(C)CCCCCCCCCCCCCCCCCCCC(=O)OC

InChI Key: CKLJEJCAUYCGHX-UHFFFAOYSA-N

InChI: 1S/C24H48O2/c1-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26-3/h23H,4-22H2,1-3H3

Typical retention indexes:
- ECL on BPX70: 22.514
- ECL on Wax: 22.520
- ECL on 5% phenyl: 22.629
- KI on Wax: 2886
- KI on 5% phenyl: 2594

Non-derivatized:

Names: 21-Methyldocosanoic acid;  21-Methylbehenic acid

Formula: C23H46O2

Molar mass: 354.615 Da

SMILES: CC(C)CCCCCCCCCCCCCCCCCCCC(O)=O

InChI Key: BQKXBLINRIKSGC-UHFFFAOYSA-N

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

Lipid Maps code: LMFA01020230



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.