CID 139595259

N-(2-hydroxyethyl)-n-methyl-n-(3-sulfopropyl)-3-[[(perfluoropentyl)sulfonyl]amino]-1-propanaminium

Structural Information

Molecular Formula
C14H22F11N2O6S2
SMILES
C[N+](CCCNS(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCCS(=O)(=O)O)CCO
InChI
InChI=1S/C14H21F11N2O6S2/c1-27(7-8-28,6-3-9-34(29,30)31)5-2-4-26-35(32,33)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h26,28H,2-9H2,1H3/p+1
InChIKey
HLWUIPDYTTVITM-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-methyl-(3-sulfopropyl)-[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

587.07434 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.08162 197.4
[M+Na]+ 610.06356 198.2
[M-H]- 586.06706 204.6
[M+NH4]+ 605.10816 203.6
[M+K]+ 626.03750 203.3
[M+H-H2O]+ 570.07160 179.5
[M+HCOO]- 632.07254 215.6
[M+CH3COO]- 646.08819 238.6
[M+Na-2H]- 608.04901 189.6
[M]+ 587.07379 196.9
[M]- 587.07489 196.9
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.