CID 3022287

Einecs 298-040-9

Structural Information

Molecular Formula
C22H24F23N2O3
SMILES
C[N+](C)(CCCNCC(CC(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)O)CCC(=O)O
InChI
InChI=1S/C22H23F23N2O3/c1-47(2,7-4-11(49)50)6-3-5-46-9-10(48)8-12(23,24)14(26,27)16(30,31)18(34,35)20(38,39)19(36,37)17(32,33)15(28,29)13(25,21(40,41)42)22(43,44)45/h10,46,48H,3-9H2,1-2H3/p+1
InChIKey
STUDPFBKDMTGFQ-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-[[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-2-hydroxy-12-(trifluoromethyl)tridecyl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.14197 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.14925 237.5
[M+Na]+ 824.13119 239.7
[M-H]- 800.13469 252.6
[M+NH4]+ 819.17579 248.7
[M+K]+ 840.10513 253.4
[M+H-H2O]+ 784.13923 218.2
[M+HCOO]- 846.14017 248.9
[M+CH3COO]- 860.15582 273.2
[M+Na-2H]- 822.11664 232.9
[M]+ 801.14142 231.5
[M]- 801.14252 231.5
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.