CID 139596121

3-{(2-carboxyethyl)[(undecafluoropentyl)sulfonyl]amino}-n-(carboxymethyl)-n,n-dimethylpropan-1-aminium

Structural Information

Molecular Formula
C15H20F11N2O6S
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)CC(=O)O
InChI
InChI=1S/C15H19F11N2O6S/c1-28(2,8-10(31)32)7-3-5-27(6-4-9(29)30)35(33,34)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h3-8H2,1-2H3,(H-,29,30,31,32)/p+1
InChIKey
MRVNAVPFCDGBMW-UHFFFAOYSA-O
Compound name
3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-(carboxymethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

565.0867 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.09398 201.6
[M+Na]+ 588.07592 206.8
[M-H]- 564.07942 214.3
[M+NH4]+ 583.12052 213.8
[M+K]+ 604.04986 211.1
[M+H-H2O]+ 548.08396 187.3
[M+HCOO]- 610.08490 215.2
[M+CH3COO]- 624.10055 241.3
[M+Na-2H]- 586.06137 195.7
[M]+ 565.08615 199.3
[M]- 565.08725 199.3
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.