CID 139594372

Qapfsmh n=6

Structural Information

Molecular Formula
C15H22F13N2O5S
SMILES
C[N+](C)(CCC(CO)NS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(CO)O
InChI
InChI=1S/C15H22F13N2O5S/c1-30(2,5-9(33)7-32)4-3-8(6-31)29-36(34,35)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h8-9,29,31-33H,3-7H2,1-2H3/q+1
InChIKey
BMIZIQDVFGXCOB-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)butyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

589.1042 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.11148 201.6
[M+Na]+ 612.09342 203.6
[M-H]- 588.09692 212.0
[M+NH4]+ 607.13802 208.3
[M+K]+ 628.06736 210.0
[M+H-H2O]+ 572.10146 183.4
[M+HCOO]- 634.10240 213.5
[M+CH3COO]- 648.11805 242.0
[M+Na-2H]- 610.07887 194.2
[M]+ 589.10365 197.0
[M]- 589.10475 197.0
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.