CID 139596125

N-(3-{(carboxymethyl)[(perfluorobutyl)sulfonyl]amino}propyl)-2-hydroxy-n,n-dimethyl-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C14H22F9N2O8S2
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C14H21F9N2O8S2/c1-25(2,7-9(26)8-34(29,30)31)5-3-4-24(6-10(27)28)35(32,33)14(22,23)12(17,18)11(15,16)13(19,20)21/h9,26H,3-8H2,1-2H3,(H-,27,28,29,30,31)/p+1
InChIKey
MSDRTNSYKMRDIE-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.0674 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.07468 183.0
[M+Na]+ 604.05662 185.0
[M+NH4]+ 599.10122 186.2
[M+K]+ 620.03056 187.4
[M-H]- 580.06012 182.5
[M+Na-2H]- 602.04207 181.2
[M]+ 581.06685 184.1
[M]- 581.06795 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.