CID 139597536

Qapfsml n=5

Structural Information

Molecular Formula
C14H18F11N2O6S
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C14H17F11N2O6S/c1-27(2,7-9(30)31)5-3-4-26(6-8(28)29)34(32,33)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h3-7H2,1-2H3,(H-,28,29,30,31)/p+1
InChIKey
VTPGUYDGPUCAEA-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

551.071 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.07828 197.9
[M+Na]+ 574.06022 203.3
[M-H]- 550.06372 210.9
[M+NH4]+ 569.10482 210.2
[M+K]+ 590.03416 207.2
[M+H-H2O]+ 534.06826 183.8
[M+HCOO]- 596.06920 211.9
[M+CH3COO]- 610.08485 238.7
[M+Na-2H]- 572.04567 192.5
[M]+ 551.07045 195.6
[M]- 551.07155 195.6
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.