CID 139594506

3-[(2-carboxyethyl)[(perfluoro-1-sulfonyltridecyl)amino]-n-(carboxymethyl)-n,n-dimethyl- 1-propanaminium

Structural Information

Molecular Formula
C16H20F13N2O6S
SMILES
C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C16H19F13N2O6S/c1-31(2,8-10(34)35)7-3-5-30(6-4-9(32)33)38(36,37)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-8H2,1-2H3,(H-,32,33,34,35)/p+1
InChIKey
CEGZDKRLHFJHPK-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

615.08344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.09072 208.6
[M+Na]+ 638.07266 213.2
[M-H]- 614.07616 222.7
[M+NH4]+ 633.11726 221.9
[M+K]+ 654.04660 219.7
[M+H-H2O]+ 598.08070 193.1
[M+HCOO]- 660.08164 221.9
[M+CH3COO]- 674.09729 248.8
[M+Na-2H]- 636.05811 202.9
[M]+ 615.08289 206.4
[M]- 615.08399 206.4
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.