CID 162396598

Dtxsid101032609

Structural Information

Molecular Formula
C25H17F33NO4
SMILES
CC(=O)OC(CC(C(C(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)(F)F)(F)F)(F)F)C[N+](C)(C)CC(=O)O
InChI
InChI=1S/C25H16F33NO4/c1-7(60)63-8(5-59(2,3)6-9(61)62)4-10(26,27)11(28,29)12(30,31)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)18(42,43)19(44,45)20(46,47)21(48,49)22(50,51)23(52,53)24(54,55)25(56,57)58/h8H,4-6H2,1-3H3/p+1
InChIKey
UHEXBAGRFUKSNI-UHFFFAOYSA-O
Compound name
(2-acetyloxy-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-tritriacontafluorononadecyl)-(carboxymethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.06305 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.070326 274.4
[M+Na]+ 1045.052268 275.4
[M-H]- 1021.055774 291.6
[M+NH4]+ 1040.096873 288.8
[M+K]+ 1061.026208 291.5
[M+H-H2O]+ 1005.060310 258.4
[M+HCOO]- 1067.061251 284.1
[M+CH3COO]- 1081.076901 280.9
[M+Na-2H]- 1043.037716 273.2
[M]+ 1022.06250142 270.1
[M]- 1022.06359858 270.1
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.