CID 139597837

Perfluorohexane sulfonamido betaine disulfonate

Structural Information

Molecular Formula
C17H26F13N2O8S3
SMILES
C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C17H25F13N2O8S3/c1-32(2,9-5-11-42(36,37)38)8-3-6-31(7-4-10-41(33,34)35)43(39,40)17(29,30)15(24,25)13(20,21)12(18,19)14(22,23)16(26,27)28/h3-11H2,1-2H3,(H-,33,34,35,36,37,38)/p+1
InChIKey
XJWXHAVPVAKYGX-UHFFFAOYSA-O
Compound name
dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

729.0644 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.07168 219.5
[M+Na]+ 752.05362 218.5
[M-H]- 728.05712 229.9
[M+NH4]+ 747.09822 231.4
[M+K]+ 768.02756 228.4
[M+H-H2O]+ 712.06166 201.5
[M+HCOO]- 774.06260 235.1
[M+CH3COO]- 788.07825 257.2
[M+Na-2H]- 750.03907 212.3
[M]+ 729.06385 223.9
[M]- 729.06495 223.9
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.