CID 138394452

2089109-18-0

Structural Information

Molecular Formula
C14H20F9N2O6S
SMILES
C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C14H19F9N2O6S/c1-25(2,8-10(28)29)7-3-5-24(6-4-9(26)27)32(30,31)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-8H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKey
UHZQIGSIOSKJND-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

515.08984 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.09712 195.3
[M+Na]+ 538.07906 201.1
[M-H]- 514.08256 206.4
[M+NH4]+ 533.12366 206.4
[M+K]+ 554.05300 203.0
[M+H-H2O]+ 498.08710 182.4
[M+HCOO]- 560.08804 209.1
[M+CH3COO]- 574.10369 233.3
[M+Na-2H]- 536.06451 189.3
[M]+ 515.08929 192.9
[M]- 515.09039 192.9
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.