PubChemLite - Schembl29675018 (C42H78O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC(=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCC

InChI

InChI=1S/C42H78O10/c1-3-5-7-9-11-13-15-17-40-19-20-42(41(39-40)18-16-14-12-10-8-6-4-2)52-38-37-51-36-35-50-34-33-49-32-31-48-30-29-47-28-27-46-26-25-45-24-23-44-22-21-43/h19-20,39,43H,3-18,21-38H2,1-2H3

InChIKey

PXKGTHZJYLYBFV-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]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]+	743.56678	278.9
[M+Na]+	765.54872	279.3
[M-H]-	741.55222	261.7
[M+NH4]+	760.59332	280.0
[M+K]+	781.52266	279.0
[M+H-H2O]+	725.55676	278.9
[M+HCOO]-	787.55770	289.9
[M+CH3COO]-	801.57335	284.2
[M+Na-2H]-	763.53417	257.5
[M]+	742.55895	279.7
[M]-	742.56005	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.56678

278.9

[M+Na]+

765.54872

279.3

[M-H]-

741.55222

261.7

[M+NH4]+

760.59332

280.0

[M+K]+

781.52266

279.0

[M+H-H2O]+

725.55676

278.9

[M+HCOO]-

787.55770

289.9

[M+CH3COO]-

801.57335

284.2

[M+Na-2H]-

763.53417

257.5

[M]+

742.55895

279.7

[M]-

742.56005

279.7

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

Schembl29675018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe