CID 85132

Neopentyl glycol dipelargonate

Structural Information

Molecular Formula

C₂₃H₄₄O₄

SMILES

CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC

InChI

InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3

InChIKey

AHSZBZTYLKTYJI-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-nonanoyloxypropyl) nonanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 896
Patents: 384.32397 Da
Monoisotopic Mass: 8.3
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]+	385.33125	202.1
[M+Na]+	407.31319	207.4
[M+NH4]+	402.35779	208.6
[M+K]+	423.28713	205.4
[M-H]-	383.31669	198.3
[M+Na-2H]-	405.29864	200.1
[M]+	384.32342	201.4
[M]-	384.32452	201.4

Literature stripe

literature stripe

Patent stripe

patents stripe