PubChemLite - Dtxsid201032707 (C21H20F25NO4S)

Structural Information

Molecular Formula

SMILES

CCCCCCN(CC(CO)O)S(=O)(=O)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/C21H20F25NO4S/c1-2-3-4-5-6-47(7-9(49)8-48)52(50,51)21(45,46)19(40,41)17(36,37)15(32,33)13(28,29)11(24,25)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h9,48-49H,2-8H2,1H3

InChIKey

KXSJRBQDCYJCJK-UHFFFAOYSA-N

Compound name

N-(2,3-dihydroxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluoro-N-hexyldodecane-1-sulfonamide

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]+	858.07868	229.8
[M+Na]+	880.06062	230.8
[M-H]-	856.06412	242.6
[M+NH4]+	875.10522	242.7
[M+K]+	896.03456	247.3
[M+H-H2O]+	840.06866	214.5
[M+HCOO]-	902.06960	240.1
[M+CH3COO]-	916.08525	278.2
[M+Na-2H]-	878.04607	227.0
[M]+	857.07085	229.1
[M]-	857.07195	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

858.07868

229.8

[M+Na]+

880.06062

230.8

[M-H]-

856.06412

242.6

[M+NH4]+

875.10522

242.7

[M+K]+

896.03456

247.3

[M+H-H2O]+

840.06866

214.5

[M+HCOO]-

902.06960

240.1

[M+CH3COO]-

916.08525

278.2

[M+Na-2H]-

878.04607

227.0

[M]+

857.07085

229.1

[M]-

857.07195

229.1

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

Dtxsid201032707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe