CID 139594713

N-(carboxymethyl)-3-{(carboxymethyl)[(nonafluorobutyl)sulfonyl]amino}-n,n-dimethyl-1-propanaminium

Structural Information

Molecular Formula
C13H18F9N2O6S
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C13H17F9N2O6S/c1-24(2,7-9(27)28)5-3-4-23(6-8(25)26)31(29,30)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-7H2,1-2H3,(H-,25,26,27,28)/p+1
InChIKey
DGXSKNFQKVNKMH-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-[carboxymethyl(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

501.0742 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.08148 191.5
[M+Na]+ 524.06342 197.6
[M-H]- 500.06692 202.9
[M+NH4]+ 519.10802 202.6
[M+K]+ 540.03736 199.0
[M+H-H2O]+ 484.07146 178.7
[M+HCOO]- 546.07240 205.8
[M+CH3COO]- 560.08805 230.6
[M+Na-2H]- 522.04887 186.0
[M]+ 501.07365 189.2
[M]- 501.07475 189.2
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.