CID 139596523

Qapfsmh n=5

Structural Information

Molecular Formula
C14H22F11N2O5S
SMILES
C[N+](C)(CCC(CO)NS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(CO)O
InChI
InChI=1S/C14H22F11N2O5S/c1-27(2,5-9(30)7-29)4-3-8(6-28)26-33(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h8-9,26,28-30H,3-7H2,1-2H3/q+1
InChIKey
OYVKWISFZJKPGB-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl-[4-hydroxy-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)butyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

539.10736 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.114636 195.5
[M+Na]+ 562.096578 198.0
[M-H]- 538.100084 204.4
[M+NH4]+ 557.141183 201.0
[M+K]+ 578.070518 202.2
[M+H-H2O]+ 522.104620 178.4
[M+HCOO]- 584.105561 207.6
[M+CH3COO]- 598.121211 234.1
[M+Na-2H]- 560.082026 187.8
[M]+ 539.10681142 190.7
[M]- 539.10790858 190.7
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.