PubChemLite - 2-hydroxy-n-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoropentyl)sulfonyl]amino}propyl)-n,n-dimethyl-3-sulfo-1-propanaminium (C16H26F11N2O10S3)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O

InChI

InChI=1S/C16H25F11N2O10S3/c1-29(2,7-11(31)9-41(35,36)37)5-3-4-28(6-10(30)8-40(32,33)34)42(38,39)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h10-11,30-31H,3-9H2,1-2H3,(H-,32,33,34,35,36,37)/p+1

InChIKey

AIMOKUHEHJVQRJ-UHFFFAOYSA-O

Compound name

(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]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]+	712.06468	212.5
[M+Na]+	734.04662	210.1
[M-H]-	710.05012	224.1
[M+NH4]+	729.09122	223.3
[M+K]+	750.02056	219.0
[M+H-H2O]+	694.05466	194.6
[M+HCOO]-	756.05560	221.5
[M+CH3COO]-	770.07125	251.3
[M+Na-2H]-	732.03207	204.4
[M]+	711.05685	215.9
[M]-	711.05795	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.06468

212.5

[M+Na]+

734.04662

210.1

[M-H]-

710.05012

224.1

[M+NH4]+

729.09122

223.3

[M+K]+

750.02056

219.0

[M+H-H2O]+

694.05466

194.6

[M+HCOO]-

756.05560

221.5

[M+CH3COO]-

770.07125

251.3

[M+Na-2H]-

732.03207

204.4

[M]+

711.05685

215.9

[M]-

711.05795

215.9

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

2-hydroxy-n-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoropentyl)sulfonyl]amino}propyl)-n,n-dimethyl-3-sulfo-1-propanaminium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe