PubChemLite - Dinonoxynol-4 phosphate (C46H79O12P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOC2=CC=C(C=C2)CCCCCCCCC

InChI

InChI=1S/C46H79O12P/c1-3-5-7-9-11-13-15-17-43-19-23-45(24-20-43)55-39-35-51-31-27-49-29-33-53-37-41-57-59(47,48)58-42-38-54-34-30-50-28-32-52-36-40-56-46-25-21-44(22-26-46)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-42H2,1-2H3,(H,47,48)

InChIKey

ZCPFGIIQTYTJMO-UHFFFAOYSA-N

Compound name

bis[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]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]+	855.53822	279.7
[M+Na]+	877.52016	280.1
[M-H]-	853.52366	265.7
[M+NH4]+	872.56476	284.6
[M+K]+	893.49410	277.7
[M+H-H2O]+	837.52820	272.9
[M+HCOO]-	899.52914	296.3
[M+CH3COO]-	913.54479	301.3
[M+Na-2H]-	875.50561	256.9
[M]+	854.53039	281.9
[M]-	854.53149	281.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.53822

279.7

[M+Na]+

877.52016

280.1

[M-H]-

853.52366

265.7

[M+NH4]+

872.56476

284.6

[M+K]+

893.49410

277.7

[M+H-H2O]+

837.52820

272.9

[M+HCOO]-

899.52914

296.3

[M+CH3COO]-

913.54479

301.3

[M+Na-2H]-

875.50561

256.9

[M]+

854.53039

281.9

[M]-

854.53149

281.9

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

Dinonoxynol-4 phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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