CID 139596827

2-hydroxy-n,n-dimethyl-n-{3-perfluoro-1-sulfonylnonadecyl)amino]propyl}-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C17H20F19N2O6S2
SMILES
C[N+](C)(CCCNS(=O)(=O)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)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C17H19F19N2O6S2/c1-38(2,6-8(39)7-45(40,41)42)5-3-4-37-46(43,44)17(35,36)15(30,31)13(26,27)11(22,23)9(18,19)10(20,21)12(24,25)14(28,29)16(32,33)34/h8,37,39H,3-7H2,1-2H3/p+1
InChIKey
QSYMQOTXNVSRCF-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

773.04596 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.05324 224.7
[M+Na]+ 796.03518 224.2
[M-H]- 772.03868 238.2
[M+NH4]+ 791.07978 235.8
[M+K]+ 812.00912 236.8
[M+H-H2O]+ 756.04322 204.6
[M+HCOO]- 818.04416 239.0
[M+CH3COO]- 832.05981 262.8
[M+Na-2H]- 794.02063 219.1
[M]+ 773.04541 225.1
[M]- 773.04651 225.1
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.