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]+ 808.08348 236.1
[M+Na]+ 830.06542 239.4
[M-H]- 806.06892 253.2
[M+NH4]+ 825.11002 249.5
[M+K]+ 846.03936 252.9
[M+H-H2O]+ 790.07346 218.0
[M+HCOO]- 852.07440 249.4
[M+CH3COO]- 866.09005 272.4
[M+Na-2H]- 828.05087 233.8
[M]+ 807.07565 231.0
[M]- 807.07675 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.