CID 139596417

Pfsmbtb n=5

Structural Information

Molecular Formula
C13H18F11N2O4S
SMILES
C[N+](C)(CCCNS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C13H17F11N2O4S/c1-26(2,7-4-8(27)28)6-3-5-25-31(29,30)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h25H,3-7H2,1-2H3/p+1
InChIKey
OJVQPNOEIBXLJJ-UHFFFAOYSA-O
Compound name
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

507.08118 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.08846 192.6
[M+Na]+ 530.07040 197.8
[M-H]- 506.07390 201.4
[M+NH4]+ 525.11500 200.6
[M+K]+ 546.04434 200.7
[M+H-H2O]+ 490.07844 177.3
[M+HCOO]- 552.07938 211.0
[M+CH3COO]- 566.09503 232.4
[M+Na-2H]- 528.05585 186.7
[M]+ 507.08063 190.0
[M]- 507.08173 190.0
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.