CID 30916

Octyl stearate

Structural Information

Molecular Formula

C₂₆H₅₂O₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC

InChI

InChI=1S/C26H52O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2/h3-25H2,1-2H3

InChIKey

IIGMITQLXAGZTL-UHFFFAOYSA-N

Compound name

octyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 18999
Patents: 396.39673 Da
Monoisotopic Mass: 11.9
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	211.5
[M+Na]+	419.38595	217.7
[M+NH4]+	414.43055	218.1
[M+K]+	435.35989	207.8
[M-H]-	395.38945	209.8
[M+Na-2H]-	417.37140	210.0
[M]+	396.39618	211.6
[M]-	396.39728	211.6

Literature stripe

literature stripe

Patent stripe

patents stripe