CID 139595189

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

Structural Information

Molecular Formula
C13H20F11N2O6S2
SMILES
C[N+](C)(CCCNS(=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/C13H19F11N2O6S2/c1-26(2,6-8(27)7-33(28,29)30)5-3-4-25-34(31,32)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h8,25,27H,3-7H2,1-2H3/p+1
InChIKey
HAXGEHTWBBRFFW-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

573.0587 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.06598 195.3
[M+Na]+ 596.04792 196.7
[M-H]- 572.05142 204.1
[M+NH4]+ 591.09252 202.9
[M+K]+ 612.02186 201.9
[M+H-H2O]+ 556.05596 178.0
[M+HCOO]- 618.05690 211.7
[M+CH3COO]- 632.07255 236.6
[M+Na-2H]- 594.03337 188.4
[M]+ 573.05815 195.0
[M]- 573.05925 195.0
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.