CID 139597021

Qapfsmh n=3

Structural Information

Molecular Formula
C12H22F7N2O5S
SMILES
C[N+](C)(CCC(CO)NS(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CC(CO)O
InChI
InChI=1S/C12H22F7N2O5S/c1-21(2,5-9(24)7-23)4-3-8(6-22)20-27(25,26)12(18,19)10(13,14)11(15,16)17/h8-9,20,22-24H,3-7H2,1-2H3/q+1
InChIKey
SAAUMNRGHWWJAY-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl-[3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)-4-hydroxybutyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

439.11377 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12105 185.6
[M+Na]+ 462.10299 189.3
[M-H]- 438.10649 191.0
[M+NH4]+ 457.14759 188.3
[M+K]+ 478.07693 188.5
[M+H-H2O]+ 422.11103 171.3
[M+HCOO]- 484.11197 197.9
[M+CH3COO]- 498.12762 217.0
[M+Na-2H]- 460.08844 177.5
[M]+ 439.11322 181.0
[M]- 439.11432 181.0
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.