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]+ 823.08315 244.3
[M+Na]+ 845.06509 246.9
[M-H]- 821.06859 261.3
[M+NH4]+ 840.10969 259.8
[M+K]+ 861.03903 261.5
[M+H-H2O]+ 805.07313 227.1
[M+HCOO]- 867.07407 256.6
[M+CH3COO]- 881.08972 272.3
[M+Na-2H]- 843.05054 241.6
[M]+ 822.07532 241.3
[M]- 822.07642 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.