CID 139597097

N-betaine propyl perfluoropentadecane amide

Structural Information

Molecular Formula
C22H16F29N2O3
SMILES
C[N+](C)(CCCNC(=O)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)CC(=O)O
InChI
InChI=1S/C22H15F29N2O3/c1-53(2,6-7(54)55)5-3-4-52-8(56)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)22(49,50)51/h3-6H2,1-2H3,(H-,52,54,55,56)/p+1
InChIKey
SJRJLDYBLRALMF-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

907.06976 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.077036 250.4
[M+Na]+ 930.058978 252.6
[M-H]- 906.062484 267.8
[M+NH4]+ 925.103583 263.8
[M+K]+ 946.032918 267.6
[M+H-H2O]+ 890.067020 232.7
[M+HCOO]- 952.067961 262.3
[M+CH3COO]- 966.083611 278.2
[M+Na-2H]- 928.044426 249.0
[M]+ 907.06921142 245.2
[M]- 907.07030858 245.2
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.