CID 86143697

Peg-3 isostearate

Structural Information

Molecular Formula

C₂₄H₄₈O₅

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCCOCCOCCO

InChI

InChI=1S/C24H48O5/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24(26)29-22-21-28-20-19-27-18-17-25/h23,25H,3-22H2,1-2H3

InChIKey

PSQFOYNNWBCJMY-UHFFFAOYSA-N

Compound name

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 16-methylheptadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1712
Patents: 416.3502 Da
Monoisotopic Mass: 7.3
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]+	417.357476	214.5
[M+Na]+	439.339418	213.4
[M-H]-	415.342924	204.7
[M+NH4]+	434.384023	217.0
[M+K]+	455.313358	210.5
[M+H-H2O]+	399.347460	206.2
[M+HCOO]-	461.348401	224.7
[M+CH3COO]-	475.364051	227.8
[M+Na-2H]-	437.324866	209.2
[M]+	416.34965142	217.1
[M]-	416.35074858	217.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe