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]+ 908.07704 250.4
[M+Na]+ 930.05898 252.6
[M-H]- 906.06248 267.8
[M+NH4]+ 925.10358 263.8
[M+K]+ 946.03292 267.6
[M+H-H2O]+ 890.06702 232.7
[M+HCOO]- 952.06796 262.3
[M+CH3COO]- 966.08361 278.2
[M+Na-2H]- 928.04443 249.0
[M]+ 907.06921 245.2
[M]- 907.07031 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.