PubChemLite - Dtxsid001009316 (C17H20F17N2O4S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCNS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O

InChI

InChI=1S/C17H19F17N2O4S/c1-36(2,8-9(37)38)6-3-5-35-41(39,40)7-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h35H,3-8H2,1-2H3/p+1

InChIKey

CHXIOPKBQQWFAO-UHFFFAOYSA-O

Compound name

carboxymethyl-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonylamino)propyl]-dimethylazanium

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]+	672.09448	216.2
[M+Na]+	694.07642	219.3
[M-H]-	670.07992	228.8
[M+NH4]+	689.12102	227.2
[M+K]+	710.05036	228.9
[M+H-H2O]+	654.08446	197.8
[M+HCOO]-	716.08540	232.9
[M+CH3COO]-	730.10105	257.0
[M+Na-2H]-	692.06187	210.7
[M]+	671.08665	213.7
[M]-	671.08775	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.09448

216.2

[M+Na]+

694.07642

219.3

[M-H]-

670.07992

228.8

[M+NH4]+

689.12102

227.2

[M+K]+

710.05036

228.9

[M+H-H2O]+

654.08446

197.8

[M+HCOO]-

716.08540

232.9

[M+CH3COO]-

730.10105

257.0

[M+Na-2H]-

692.06187

210.7

[M]+

671.08665

213.7

[M]-

671.08775

213.7

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

Dtxsid001009316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe