CID 3073041

N,n-dimethyl-n-(3-f-octylpropyl)-5-ammoniopentanoate

Structural Information

Molecular Formula
C18H21F17NO2
SMILES
C[N+](C)(CCCCC(=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/C18H20F17NO2/c1-36(2,8-4-3-6-10(37)38)9-5-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h3-9H2,1-2H3/p+1
InChIKey
WKKDKWOQDJGHBD-UHFFFAOYSA-O
Compound name
4-carboxybutyl-(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

606.13007 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.13735 155.8
[M+Na]+ 629.11929 155.9
[M+NH4]+ 624.16389 156.0
[M+K]+ 645.09323 156.0
[M-H]- 605.12279 155.7
[M+Na-2H]- 627.10474 155.6
[M]+ 606.12952 155.9
[M]- 606.13062 155.9
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.