CID 139598205

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

Structural Information

Molecular Formula
C16H20F17N2O6S2
SMILES
C[N+](C)(CCCNS(=O)(=O)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)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C16H19F17N2O6S2/c1-35(2,6-8(36)7-42(37,38)39)5-3-4-34-43(40,41)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h8,34,36H,3-7H2,1-2H3/p+1
InChIKey
ZKDHLDZZGVKZIS-UHFFFAOYSA-O
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

723.04913 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.05641 216.9
[M+Na]+ 746.03835 216.8
[M-H]- 722.04185 229.5
[M+NH4]+ 741.08295 227.4
[M+K]+ 762.01229 227.9
[M+H-H2O]+ 706.04639 197.2
[M+HCOO]- 768.04733 231.8
[M+CH3COO]- 782.06298 257.3
[M+Na-2H]- 744.02380 210.9
[M]+ 723.04858 217.1
[M]- 723.04968 217.1
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.