CID 139595352

N-betaine propyl perfluorotetradecane amide

Structural Information

Molecular Formula
C21H16F27N2O3
SMILES
C[N+](C)(CCCNC(=O)C(C(C(C(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)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C21H15F27N2O3/c1-50(2,6-7(51)52)5-3-4-49-8(53)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)20(44,45)21(46,47)48/h3-6H2,1-2H3,(H-,49,51,52,53)/p+1
InChIKey
HZASZDXZILDXSX-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

857.073 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.08028 243.3
[M+Na]+ 880.06222 246.0
[M-H]- 856.06572 260.6
[M+NH4]+ 875.10682 256.8
[M+K]+ 896.03616 260.4
[M+H-H2O]+ 840.07026 225.3
[M+HCOO]- 902.07120 255.9
[M+CH3COO]- 916.08685 275.7
[M+Na-2H]- 878.04767 241.5
[M]+ 857.07245 238.2
[M]- 857.07355 238.2
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.