CID 139594417

N:1:2 ftbs n=6

Structural Information

Molecular Formula
C20H14F28NO2
SMILES
C[N+](C)(CCC(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)O
InChI
InChI=1S/C20H13F28NO2/c1-49(2,5-7(50)51)4-3-6(21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)48/h6H,3-5H2,1-2H3/p+1
InChIKey
BSGPDZMTBOROCF-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-octacosafluorohexadecyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

832.05774 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.06502 242.8
[M+Na]+ 855.04696 245.1
[M-H]- 831.05046 257.9
[M+NH4]+ 850.09156 256.0
[M+K]+ 871.02090 259.9
[M+H-H2O]+ 815.05500 225.8
[M+HCOO]- 877.05594 256.1
[M+CH3COO]- 891.07159 272.4
[M+Na-2H]- 853.03241 241.4
[M]+ 832.05719 238.4
[M]- 832.05829 238.4
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.