PubChemLite - 66172-79-0 (C54H95O16P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC=CC=C1OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCOC2=CC=CC=C2CCCCCCCCC

InChI

InChI=1S/C54H95O16P/c1-3-5-7-9-11-13-15-21-51-23-17-19-25-53(51)67-47-43-63-39-35-59-31-27-57-29-33-61-37-41-65-45-49-69-71(55,56)70-50-46-66-42-38-62-34-30-58-28-32-60-36-40-64-44-48-68-54-26-20-18-24-52(54)22-16-14-12-10-8-6-4-2/h17-20,23-26H,3-16,21-22,27-50H2,1-2H3,(H,55,56)

InChIKey

CXJNUUJXSIVKDP-UHFFFAOYSA-N

Compound name

bis[2-[2-[2-[2-[2-[2-(2-nonylphenoxy)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]+	1031.6430	323.8
[M+Na]+	1053.6249	320.7
[M-H]-	1029.6284	309.3
[M+NH4]+	1048.6695	331.5
[M+K]+	1069.5989	321.2
[M+H-H2O]+	1013.6330	316.6
[M+HCOO]-	1075.6339	336.3
[M+CH3COO]-	1089.6496	325.5
[M+Na-2H]-	1051.6104	296.1
[M]+	1030.6352	330.9
[M]-	1030.6362	330.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.6430

323.8

[M+Na]+

1053.6249

320.7

[M-H]-

1029.6284

309.3

[M+NH4]+

1048.6695

331.5

[M+K]+

1069.5989

321.2

[M+H-H2O]+

1013.6330

316.6

[M+HCOO]-

1075.6339

336.3

[M+CH3COO]-

1089.6496

325.5

[M+Na-2H]-

1051.6104

296.1

[M]+

1030.6352

330.9

[M]-

1030.6362

330.9

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

66172-79-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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