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 208.1
[M+Na]+ 615.10366 212.6
[M-H]- 591.10716 217.9
[M+NH4]+ 610.14826 218.1
[M+K]+ 631.07760 221.4
[M+H-H2O]+ 575.11170 191.6
[M+HCOO]- 637.11264 226.2
[M+CH3COO]- 651.12829 249.3
[M+Na-2H]- 613.08911 203.5
[M]+ 592.11389 204.5
[M]- 592.11499 204.5
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.