CID 3022243

Einecs 297-939-3

Structural Information

Molecular Formula
C21H24F21N2O3
SMILES
C[N+](C)(CCCNCC(CC(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)O)CCC(=O)O
InChI
InChI=1S/C21H23F21N2O3/c1-44(2,7-4-11(46)47)6-3-5-43-9-10(45)8-12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h10,43,45H,3-9H2,1-2H3/p+1
InChIKey
RONIKGBQXOKGOO-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-hydroxytridecyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

751.14514 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.15242 230.4
[M+Na]+ 774.13436 233.1
[M-H]- 750.13786 244.7
[M+NH4]+ 769.17896 241.1
[M+K]+ 790.10830 245.6
[M+H-H2O]+ 734.14240 211.3
[M+HCOO]- 796.14334 242.1
[M+CH3COO]- 810.15899 269.2
[M+Na-2H]- 772.11981 225.3
[M]+ 751.14459 224.2
[M]- 751.14569 224.2
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.