CID 121596025

Peg-3 oleyl ether carboxylic acid

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CCCCCCCC/C=C/CCCCCCCCOCCOCC(=O)O

InChI

InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-20-26-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+

InChIKey

KHIBLRPAPGKKQC-MDZDMXLPSA-N

Compound name

2-[2-[(E)-octadec-9-enoxy]ethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 370.30832 Da
Monoisotopic Mass: 7.4
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	200.8
[M+Na]+	393.297538	201.1
[M-H]-	369.301044	196.6
[M+NH4]+	388.342143	202.7
[M+K]+	409.271478	197.1
[M+H-H2O]+	353.305580	193.0
[M+HCOO]-	415.306521	218.1
[M+CH3COO]-	429.322171	218.6
[M+Na-2H]-	391.282986	197.7
[M]+	370.30777142	209.9
[M]-	370.30886858	209.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe