CID 22263359

Octyldodecyl neodecanoate

Structural Information

Molecular Formula

C₃₀H₆₀O₂

SMILES

CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)(C)C

InChI

InChI=1S/C30H60O2/c1-6-8-10-12-14-15-16-18-21-25-28(24-20-17-13-11-9-7-2)32-29(31)26-22-19-23-27-30(3,4)5/h28H,6-27H2,1-5H3

InChIKey

QJRMPFIXMSFWQU-UHFFFAOYSA-N

Compound name

icosan-9-yl 7,7-dimethyloctanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 704
Patents: 452.45932 Da
Monoisotopic Mass: 13.4
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]+	453.466596	232.9
[M+Na]+	475.448538	235.5
[M-H]-	451.452044	215.6
[M+NH4]+	470.493143	230.5
[M+K]+	491.422478	226.0
[M+H-H2O]+	435.456580	224.9
[M+HCOO]-	497.457521	237.0
[M+CH3COO]-	511.473171	242.1
[M+Na-2H]-	473.433986	225.7
[M]+	452.45877142	231.6
[M]-	452.45986858	231.6

Literature stripe

literature stripe

Patent stripe

patents stripe