CID 41431

Methyl pentacosanoate

Structural Information

Molecular Formula

C₂₆H₅₂O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C26H52O2/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)28-2/h3-25H2,1-2H3

InChIKey

WOPKHAQDUMDJIY-UHFFFAOYSA-N

Compound name

methyl pentacosanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 396.39673 Da
Monoisotopic Mass: 12.8
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]+	397.40401	214.7
[M+Na]+	419.38595	213.7
[M-H]-	395.38945	211.2
[M+NH4]+	414.43055	217.1
[M+K]+	435.35989	209.0
[M+H-H2O]+	379.39399	206.4
[M+HCOO]-	441.39493	231.5
[M+CH3COO]-	455.41058	230.1
[M+Na-2H]-	417.37140	209.8
[M]+	396.39618	225.0
[M]-	396.39728	225.0

Literature stripe

literature stripe

Patent stripe

patents stripe