CID 139595873

N-(2-carboxyethyl)-3-{ethyl[(undecafluoropentyl)sulfonyl]amino}-n,n-dimethyl-1-propanaminium

Structural Information

Molecular Formula
C15H22F11N2O4S
SMILES
CCN(CCC[N+](C)(C)CCC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H21F11N2O4S/c1-4-27(7-5-8-28(2,3)9-6-10(29)30)33(31,32)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h4-9H2,1-3H3/p+1
InChIKey
LBSPBWFYGOFCIQ-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-[ethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

535.1125 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.11978 203.5
[M+Na]+ 558.10172 209.7
[M-H]- 534.10522 213.5
[M+NH4]+ 553.14632 214.9
[M+K]+ 574.07566 213.8
[M+H-H2O]+ 518.10976 189.5
[M+HCOO]- 580.11070 220.4
[M+CH3COO]- 594.12635 240.6
[M+Na-2H]- 556.08717 197.7
[M]+ 535.11195 202.0
[M]- 535.11305 202.0
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.