CID 3073043

N,n-dimethyl-n-(3-f-octylpropyl)-6-ammoniohexanoate

Structural Information

Molecular Formula
C19H23F17NO2
SMILES
C[N+](C)(CCCCCC(=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/C19H22F17NO2/c1-37(2,9-5-3-4-7-11(38)39)10-6-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-10H2,1-2H3/p+1
InChIKey
NCHHIFOOABLJFB-UHFFFAOYSA-O
Compound name
5-carboxypentyl-(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

620.14575 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.15303 215.2
[M+Na]+ 643.13497 219.3
[M-H]- 619.13847 224.4
[M+NH4]+ 638.17957 225.1
[M+K]+ 659.10891 228.8
[M+H-H2O]+ 603.14301 198.4
[M+HCOO]- 665.14395 232.6
[M+CH3COO]- 679.15960 254.1
[M+Na-2H]- 641.12042 209.7
[M]+ 620.14520 211.4
[M]- 620.14630 211.4
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.