CID 3050129

Nonanoic acid, 1,2-dimethyl-1,2-ethanediyl ester

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCC

InChI

InChI=1S/C22H42O4/c1-5-7-9-11-13-15-17-21(23)25-19(3)20(4)26-22(24)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3

InChIKey

PXVMAIKMCILDPH-UHFFFAOYSA-N

Compound name

3-nonanoyloxybutan-2-yl nonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 370.30832 Da
Monoisotopic Mass: 7.9
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]+	371.315596	202.6
[M+Na]+	393.297538	203.0
[M-H]-	369.301044	200.3
[M+NH4]+	388.342143	209.5
[M+K]+	409.271478	201.3
[M+H-H2O]+	353.305580	195.2
[M+HCOO]-	415.306521	210.7
[M+CH3COO]-	429.322171	222.9
[M+Na-2H]-	391.282986	196.3
[M]+	370.30777142	211.7
[M]-	370.30886858	211.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe