CID 3073039

N,n-dimethyl-n-(3-f-octylpropyl)-4-ammoniobutanoate

Structural Information

Molecular Formula
C17H19F17NO2
SMILES
C[N+](C)(CCCC(=O)O)CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H18F17NO2/c1-35(2,7-3-5-9(36)37)8-4-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-8H2,1-2H3/p+1
InChIKey
LSDGCEUAYZBYAI-UHFFFAOYSA-O
Compound name
3-carboxypropyl-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.11444 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.12172 155.7
[M+Na]+ 615.10366 155.8
[M+NH4]+ 610.14826 155.9
[M+K]+ 631.07760 155.9
[M-H]- 591.10716 155.6
[M+Na-2H]- 613.08911 155.5
[M]+ 592.11389 155.8
[M]- 592.11499 155.8
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.