CID 34260

28510-23-8

Structural Information

Molecular Formula

C₂₁H₄₀O₄

SMILES

CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC

InChI

InChI=1S/C21H40O4/c1-7-11-13-17(9-3)19(22)24-15-21(5,6)16-25-20(23)18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3

InChIKey

GORMSINSWZJIKL-UHFFFAOYSA-N

Compound name

[3-(2-ethylhexanoyloxy)-2,2-dimethylpropyl] 2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 3401
Patents: 356.29266 Da
Monoisotopic Mass: 6.9
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]+	357.29994	192.6
[M+Na]+	379.28188	197.7
[M+NH4]+	374.32648	203.8
[M+K]+	395.25582	193.8
[M-H]-	355.28538	188.5
[M+Na-2H]-	377.26733	190.5
[M]+	356.29211	191.8
[M]-	356.29321	191.8

Literature stripe

literature stripe

Patent stripe

patents stripe