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 211.6
[M+Na]+ 629.11929 216.0
[M-H]- 605.12279 221.2
[M+NH4]+ 624.16389 221.6
[M+K]+ 645.09323 225.1
[M+H-H2O]+ 589.12733 195.0
[M+HCOO]- 651.12827 229.4
[M+CH3COO]- 665.14392 251.7
[M+Na-2H]- 627.10474 206.6
[M]+ 606.12952 207.9
[M]- 606.13062 207.9
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.