PubChemLite - Decaethylene glycol, mono(p-octylphenyl) ether (C34H62O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C34H62O11/c1-2-3-4-5-6-7-8-33-9-11-34(12-10-33)45-32-31-44-30-29-43-28-27-42-26-25-41-24-23-40-22-21-39-20-19-38-18-17-37-16-15-36-14-13-35/h9-12,35H,2-8,13-32H2,1H3

InChIKey

AKBZTYMWSLYNCH-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Related CIDs

2D Structure

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]+	647.43648	252.6
[M+Na]+	669.41842	254.0
[M-H]-	645.42192	238.6
[M+NH4]+	664.46302	254.3
[M+K]+	685.39236	249.9
[M+H-H2O]+	629.42646	253.8
[M+HCOO]-	691.42740	266.5
[M+CH3COO]-	705.44305	263.4
[M+Na-2H]-	667.40387	234.4
[M]+	646.42865	253.6
[M]-	646.42975	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.43648

252.6

[M+Na]+

669.41842

254.0

[M-H]-

645.42192

238.6

[M+NH4]+

664.46302

254.3

[M+K]+

685.39236

249.9

[M+H-H2O]+

629.42646

253.8

[M+HCOO]-

691.42740

266.5

[M+CH3COO]-

705.44305

263.4

[M+Na-2H]-

667.40387

234.4

[M]+

646.42865

253.6

[M]-

646.42975

253.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Decaethylene glycol, mono(p-octylphenyl) ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe