CID 138394451

Qapfsmn n=4

Structural Information

Molecular Formula
C15H22F9N2O6S
SMILES
C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C15H21F9N2O6S/c1-26(2,9-5-11(29)30)8-3-6-25(7-4-10(27)28)33(31,32)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-9H2,1-2H3,(H-,27,28,29,30)/p+1
InChIKey
MCEHNRJGXCTCKQ-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

529.10547 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.11275 199.0
[M+Na]+ 552.09469 204.7
[M-H]- 528.09819 209.8
[M+NH4]+ 547.13929 210.1
[M+K]+ 568.06863 206.9
[M+H-H2O]+ 512.10273 186.0
[M+HCOO]- 574.10367 212.5
[M+CH3COO]- 588.11932 236.0
[M+Na-2H]- 550.08014 192.6
[M]+ 529.10492 196.6
[M]- 529.10602 196.6
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.