CID 139594119

N-betaine propyl perfluorotridecane amide

Structural Information

Molecular Formula
C20H16F25N2O3
SMILES
C[N+](C)(CCCNC(=O)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)CC(=O)O
InChI
InChI=1S/C20H15F25N2O3/c1-47(2,6-7(48)49)5-3-4-46-8(50)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3-6H2,1-2H3,(H-,46,48,49,50)/p+1
InChIKey
ABORRGDTJNGTLT-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

807.0762 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.083476 236.1
[M+Na]+ 830.065418 239.4
[M-H]- 806.068924 253.2
[M+NH4]+ 825.110023 249.5
[M+K]+ 846.039358 252.9
[M+H-H2O]+ 790.073460 218.0
[M+HCOO]- 852.074401 249.4
[M+CH3COO]- 866.090051 272.4
[M+Na-2H]- 828.050866 233.8
[M]+ 807.07565142 231.0
[M]- 807.07674858 231.0
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.