CID 56936025

158442-03-6

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CC(C)CCCC(C)CCCCCCCCCOC(=O)C(C)C

InChI

InChI=1S/C21H42O2/c1-18(2)14-13-16-20(5)15-11-9-7-6-8-10-12-17-23-21(22)19(3)4/h18-20H,6-17H2,1-5H3

InChIKey

WEUUVFYXSHQOIT-UHFFFAOYSA-N

Compound name

10,14-dimethylpentadecyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 326.31848 Da
Monoisotopic Mass: 8.9
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]+	327.32576	194.0
[M+Na]+	349.30770	194.6
[M-H]-	325.31120	191.9
[M+NH4]+	344.35230	208.2
[M+K]+	365.28164	192.6
[M+H-H2O]+	309.31574	187.1
[M+HCOO]-	371.31668	209.6
[M+CH3COO]-	385.33233	217.7
[M+Na-2H]-	347.29315	188.0
[M]+	326.31793	200.6
[M]-	326.31903	200.6

Literature stripe

literature stripe

Patent stripe

patents stripe