PubChemLite - 67845-40-3 (C35H62O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C

InChI

InChI=1S/C35H62O11/c1-3-4-5-6-7-8-9-10-34-11-13-35(14-12-34)46-32-30-44-28-26-42-24-22-40-20-18-38-16-15-37-17-19-39-21-23-41-25-27-43-29-31-45-33(2)36/h11-14H,3-10,15-32H2,1-2H3

InChIKey

WSRIFSCIMSMXJL-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate

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]+	659.43648	255.1
[M+Na]+	681.41842	258.5
[M-H]-	657.42192	243.6
[M+NH4]+	676.46302	261.1
[M+K]+	697.39236	254.8
[M+H-H2O]+	641.42646	258.1
[M+HCOO]-	703.42740	268.9
[M+CH3COO]-	717.44305	267.9
[M+Na-2H]-	679.40387	238.3
[M]+	658.42865	257.6
[M]-	658.42975	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.43648

255.1

[M+Na]+

681.41842

258.5

[M-H]-

657.42192

243.6

[M+NH4]+

676.46302

261.1

[M+K]+

697.39236

254.8

[M+H-H2O]+

641.42646

258.1

[M+HCOO]-

703.42740

268.9

[M+CH3COO]-

717.44305

267.9

[M+Na-2H]-

679.40387

238.3

[M]+

658.42865

257.6

[M]-

658.42975

257.6

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

67845-40-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe