CID 138395137

N-(2-carboxyethyl)-3-(n-(2-carboxyethyl)-perfluoropentylsulfonamido)-n,n-dimethylpropan-1-aminium

Structural Information

Molecular Formula
C16H22F11N2O6S
SMILES
C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C16H21F11N2O6S/c1-29(2,9-5-11(32)33)8-3-6-28(7-4-10(30)31)36(34,35)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h3-9H2,1-2H3,(H-,30,31,32,33)/p+1
InChIKey
QLIGAMYUVOZLHQ-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-[2-carboxyethyl(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

579.1023 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.10958 205.3
[M+Na]+ 602.09152 210.3
[M-H]- 578.09502 217.7
[M+NH4]+ 597.13612 217.5
[M+K]+ 618.06546 214.9
[M+H-H2O]+ 562.09956 190.9
[M+HCOO]- 624.10050 218.5
[M+CH3COO]- 638.11615 243.9
[M+Na-2H]- 600.07697 199.0
[M]+ 579.10175 202.9
[M]- 579.10285 202.9
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.