CID 162396524

Dtxsid501033673

Structural Information

Molecular Formula
C21H17F25NO4
SMILES
CC(=O)OC(CC(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)C[N+](C)(C)CC(=O)O
InChI
InChI=1S/C21H16F25NO4/c1-7(48)51-8(5-47(2,3)6-9(49)50)4-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h8H,4-6H2,1-3H3/p+1
InChIKey
IZXRNOAFEAEUKE-UHFFFAOYSA-O
Compound name
(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-pentacosafluoropentadecyl)-(carboxymethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.07587 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.083146 244.3
[M+Na]+ 845.065088 246.9
[M-H]- 821.068594 261.3
[M+NH4]+ 840.109693 259.8
[M+K]+ 861.039028 261.5
[M+H-H2O]+ 805.073130 227.1
[M+HCOO]- 867.074071 256.6
[M+CH3COO]- 881.089721 272.3
[M+Na-2H]- 843.050536 241.6
[M]+ 822.07532142 241.3
[M]- 822.07641858 241.3
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.