CID 21149801

94159-76-9

Structural Information

Molecular Formula
C21H19F27NO3
SMILES
C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)O
InChI
InChI=1S/C21H19F27NO3/c1-49(2-4-50,3-5-51)7-8(52)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,50-52H,2-7H2,1H3/q+1
InChIKey
HFZRVDZNGWOKSR-UHFFFAOYSA-N
Compound name
bis(2-hydroxyethyl)-methyl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

846.0934 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.10068 239.1
[M+Na]+ 869.08262 239.2
[M-H]- 845.08612 252.8
[M+NH4]+ 864.12722 249.2
[M+K]+ 885.05656 254.3
[M+H-H2O]+ 829.09066 219.9
[M+HCOO]- 891.09160 251.7
[M+CH3COO]- 905.10725 271.3
[M+Na-2H]- 867.06807 235.9
[M]+ 846.09285 234.2
[M]- 846.09395 234.2
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.