CID 8201

Methyl stearate

Structural Information

Molecular Formula

C₁₉H₃₈O₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

InChIKey

HPEUJPJOZXNMSJ-UHFFFAOYSA-N

Compound name

methyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 52
References: 29799
Patents: 298.28717 Da
Monoisotopic Mass: 9.0
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	183.7
[M+Na]+	321.27639	185.7
[M-H]-	297.27989	181.6
[M+NH4]+	316.32099	199.2
[M+K]+	337.25033	182.8
[M+H-H2O]+	281.28443	176.8
[M+HCOO]-	343.28537	202.9
[M+CH3COO]-	357.30102	209.5
[M+Na-2H]-	319.26184	182.5
[M]+	298.28662	191.4
[M]-	298.28772	191.4

Literature stripe

literature stripe

Patent stripe

patents stripe