CID 139597640

Qapfsmp n=4

Structural Information

Molecular Formula
C14H22F9N2O7S2
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C14H21F9N2O7S2/c1-25(2,7-4-8-33(28,29)30)6-3-5-24(9-10(26)27)34(31,32)14(22,23)12(17,18)11(15,16)13(19,20)21/h3-9H2,1-2H3,(H-,26,27,28,29,30)/p+1
InChIKey
WIDPNIMIITUSNQ-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

565.07245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.07973 199.8
[M+Na]+ 588.06167 202.8
[M-H]- 564.06517 209.4
[M+NH4]+ 583.10627 210.5
[M+K]+ 604.03561 206.4
[M+H-H2O]+ 548.06971 185.1
[M+HCOO]- 610.07065 215.5
[M+CH3COO]- 624.08630 237.3
[M+Na-2H]- 586.04712 192.9
[M]+ 565.07190 200.7
[M]- 565.07300 200.7
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.