CID 75546

Methyl tetracosanoate

Structural Information

Molecular Formula

C₂₅H₅₀O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3

InChIKey

XUDJZDNUVZHSKZ-UHFFFAOYSA-N

Compound name

methyl tetracosanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 594
Patents: 382.38107 Da
Monoisotopic Mass: 12.3
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]+	383.388346	210.3
[M+Na]+	405.370288	209.8
[M-H]-	381.373794	207.0
[M+NH4]+	400.414893	222.4
[M+K]+	421.344228	205.3
[M+H-H2O]+	365.378330	202.2
[M+HCOO]-	427.379271	227.5
[M+CH3COO]-	441.394921	227.1
[M+Na-2H]-	403.355736	206.0
[M]+	382.38052142	220.3
[M]-	382.38161858	220.3

Literature stripe

literature stripe

Patent stripe

patents stripe