CID 162416

Isooctyl stearate

Structural Information

Molecular Formula

C₂₆H₅₂O₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C

InChI

InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(27)28-24-21-18-19-22-25(2)3/h25H,4-24H2,1-3H3

InChIKey

SJIDAAGFCNIAJP-UHFFFAOYSA-N

Compound name

6-methylheptyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6567
Patents: 396.39673 Da
Monoisotopic Mass: 11.7
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]+	397.40401	215.7
[M+Na]+	419.38595	214.5
[M-H]-	395.38945	212.3
[M+NH4]+	414.43055	218.1
[M+K]+	435.35989	210.3
[M+H-H2O]+	379.39399	207.5
[M+HCOO]-	441.39493	226.4
[M+CH3COO]-	455.41058	230.8
[M+Na-2H]-	417.37140	209.5
[M]+	396.39618	225.4
[M]-	396.39728	225.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe