PubChemLite - 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate (C66H119O22P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC2=CC=CC=C2CCCCCCCCC

InChI

InChI=1S/C66H119O22P/c1-3-5-7-9-11-13-15-21-63-23-17-19-25-65(63)85-59-55-81-51-47-77-43-39-73-35-31-69-27-29-71-33-37-75-41-45-79-49-53-83-57-61-87-89(67,68)88-62-58-84-54-50-80-46-42-76-38-34-72-30-28-70-32-36-74-40-44-78-48-52-82-56-60-86-66-26-20-18-24-64(66)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-62H2,1-2H3,(H,67,68)

InChIKey

BNRFIASCHNQOIV-UHFFFAOYSA-N

Compound name

bis[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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]+	1295.8004	394.6
[M+Na]+	1317.7823	386.5
[M-H]-	1293.7858	379.5
[M+NH4]+	1312.8269	406.4
[M+K]+	1333.7563	390.9
[M+H-H2O]+	1277.7904	386.8
[M+HCOO]-	1339.7913	400.2
[M+CH3COO]-	1353.8070	354.6
[M+Na-2H]-	1315.7678	359.8
[M]+	1294.7926	412.7
[M]-	1294.7936	412.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1295.8004

394.6

[M+Na]+

1317.7823

386.5

[M-H]-

1293.7858

379.5

[M+NH4]+

1312.8269

406.4

[M+K]+

1333.7563

390.9

[M+H-H2O]+

1277.7904

386.8

[M+HCOO]-

1339.7913

400.2

[M+CH3COO]-

1353.8070

354.6

[M+Na-2H]-

1315.7678

359.8

[M]+

1294.7926

412.7

[M]-

1294.7936

412.7

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

3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe