PubChemLite - 2-[3-(2-(perfluorooctyl)ethanesulfonyl)propanoylamino]-2-methylpropane-1-sulfonic acid (C17H18F17NO6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(CS(=O)(=O)O)NC(=O)CCS(=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

InChI

InChI=1S/C17H18F17NO6S2/c1-9(2,7-43(39,40)41)35-8(36)3-5-42(37,38)6-4-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H,35,36)(H,39,40,41)

InChIKey

DEONGGUSFBJEHM-UHFFFAOYSA-N

Compound name

2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyl)propanoylamino]-2-methylpropane-1-sulfonic acid

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]+	720.03768	207.3
[M+Na]+	742.01962	208.0
[M-H]-	718.02312	218.5
[M+NH4]+	737.06422	219.6
[M+K]+	757.99356	221.0
[M+H-H2O]+	702.02766	191.9
[M+HCOO]-	764.02860	222.0
[M+CH3COO]-	778.04425	260.8
[M+Na-2H]-	740.00507	202.7
[M]+	719.02985	211.3
[M]-	719.03095	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

720.03768

207.3

[M+Na]+

742.01962

208.0

[M-H]-

718.02312

218.5

[M+NH4]+

737.06422

219.6

[M+K]+

757.99356

221.0

[M+H-H2O]+

702.02766

191.9

[M+HCOO]-

764.02860

222.0

[M+CH3COO]-

778.04425

260.8

[M+Na-2H]-

740.00507

202.7

[M]+

719.02985

211.3

[M]-

719.03095

211.3

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

2-[3-(2-(perfluorooctyl)ethanesulfonyl)propanoylamino]-2-methylpropane-1-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe