PubChemLite - Dtxsid80864182 (C42H71O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOP(=O)(O)OCCOCCOCCOC2=CC=C(C=C2)CCCCCCCCC

InChI

InChI=1S/C42H71O10P/c1-3-5-7-9-11-13-15-17-39-19-23-41(24-20-39)49-35-31-45-27-29-47-33-37-51-53(43,44)52-38-34-48-30-28-46-32-36-50-42-25-21-40(22-26-42)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-38H2,1-2H3,(H,43,44)

InChIKey

ASLWUQXEVGAJCV-UHFFFAOYSA-N

Compound name

bis[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethyl] hydrogen phosphate

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]+	767.48578	258.6
[M+Na]+	789.46772	260.9
[M-H]-	765.47122	244.9
[M+NH4]+	784.51232	262.1
[M+K]+	805.44166	257.0
[M+H-H2O]+	749.47576	252.0
[M+HCOO]-	811.47670	277.2
[M+CH3COO]-	825.49235	287.9
[M+Na-2H]-	787.45317	238.3
[M]+	766.47795	259.2
[M]-	766.47905	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.48578

258.6

[M+Na]+

789.46772

260.9

[M-H]-

765.47122

244.9

[M+NH4]+

784.51232

262.1

[M+K]+

805.44166

257.0

[M+H-H2O]+

749.47576

252.0

[M+HCOO]-

811.47670

277.2

[M+CH3COO]-

825.49235

287.9

[M+Na-2H]-

787.45317

238.3

[M]+

766.47795

259.2

[M]-

766.47905

259.2

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

Dtxsid80864182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe