CID 3051718

Hexanate d

Structural Information

Molecular Formula

C₂₆H₅₂O₂

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)(C)CCCCCC

InChI

InChI=1S/C26H52O2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-28-25(27)26(3,4)23-21-10-8-6-2/h5-24H2,1-4H3

InChIKey

NKVQUYDKWMXNNW-UHFFFAOYSA-N

Compound name

hexadecyl 2,2-dimethyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 396.39673 Da
Monoisotopic Mass: 11.8
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	214.8
[M+Na]+	419.38595	214.4
[M-H]-	395.38945	211.7
[M+NH4]+	414.43055	214.5
[M+K]+	435.35989	210.2
[M+H-H2O]+	379.39399	207.3
[M+HCOO]-	441.39493	226.3
[M+CH3COO]-	455.41058	230.5
[M+Na-2H]-	417.37140	210.8
[M]+	396.39618	224.8
[M]-	396.39728	224.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe