CID 139595678

3,4-dihydroxy-n,n-dimethyl-n-(3-{[(perfluorobutyl)sulfonyl]amino}propyl)-1-butanaminium

Structural Information

Molecular Formula
C13H22F9N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCC(CO)O
InChI
InChI=1S/C13H22F9N2O4S/c1-24(2,7-4-9(26)8-25)6-3-5-23-29(27,28)13(21,22)11(16,17)10(14,15)12(18,19)20/h9,23,25-26H,3-8H2,1-2H3/q+1
InChIKey
JXEACTCDFVAVPV-UHFFFAOYSA-N
Compound name
3,4-dihydroxybutyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.11566 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.12294 180.3
[M+Na]+ 496.10488 182.1
[M+NH4]+ 491.14948 183.2
[M+K]+ 512.07882 184.1
[M-H]- 472.10838 179.0
[M+Na-2H]- 494.09033 178.2
[M]+ 473.11511 181.0
[M]- 473.11621 181.0
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.