CID 110444

Methyl isostearate

Structural Information

Molecular Formula

C₁₉H₃₈O₂

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3

InChIKey

KDQIFKKWPMBNOH-UHFFFAOYSA-N

Compound name

methyl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1414
Patents: 298.28717 Da
Monoisotopic Mass: 8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.29445	181.2
[M+Na]+	321.27639	188.6
[M+NH4]+	316.32099	186.8
[M+K]+	337.25033	181.1
[M-H]-	297.27989	179.7
[M+Na-2H]-	319.26184	181.2
[M]+	298.28662	181.5
[M]-	298.28772	181.5

Literature stripe

literature stripe

Patent stripe

patents stripe