14-(perfluorododecyl)-3,6,9,12-tetraoxatetradecanol (C22H21F25O5)

Structural Information

Molecular Formula

SMILES

C(COCCOCCOCCOCCO)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H21F25O5/c23-11(24,1-3-49-5-7-51-9-10-52-8-6-50-4-2-48)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)19(39,40)20(41,42)21(43,44)22(45,46)47/h48H,1-10H2

InChIKey

AJVBAWNQCQPSFI-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecoxy)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]+	841.106276	217.9
[M+Na]+	863.088218	218.1
[M-H]-	839.091724	227.3
[M+NH4]+	858.132823	229.8
[M+K]+	879.062158	234.2
[M+H-H2O]+	823.096260	203.5
[M+HCOO]-	885.097201	232.5
[M+CH3COO]-	899.112851	277.5
[M+Na-2H]-	861.073666	214.9
[M]+	840.09845142	216.8
[M]-	840.09954858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.106276

217.9

[M+Na]+

863.088218

218.1

[M-H]-

839.091724

227.3

[M+NH4]+

858.132823

229.8

[M+K]+

879.062158

234.2

[M+H-H2O]+

823.096260

203.5

[M+HCOO]-

885.097201

232.5

[M+CH3COO]-

899.112851

277.5

[M+Na-2H]-

861.073666

214.9

[M]+

840.09845142

216.8

[M]-

840.09954858

216.8

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

14-(perfluorododecyl)-3,6,9,12-tetraoxatetradecanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe