CID 15936179

(2-carboxyethyl)dimethyl[3-(perfluorooctanamido)propyl]ammonium

Structural Information

Molecular Formula
C16H18F15N2O3
SMILES
C[N+](C)(CCCNC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C16H17F15N2O3/c1-33(2,7-4-8(34)35)6-3-5-32-9(36)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h3-7H2,1-2H3,(H-,32,34,35,36)/p+1
InChIKey
JREGIWWPXUQSBC-UHFFFAOYSA-O
Compound name
2-carboxyethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

571.1078 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.11508 203.6
[M+Na]+ 594.09702 209.9
[M-H]- 570.10052 216.5
[M+NH4]+ 589.14162 214.0
[M+K]+ 610.07096 216.0
[M+H-H2O]+ 554.10506 187.8
[M+HCOO]- 616.10600 219.1
[M+CH3COO]- 630.12165 246.5
[M+Na-2H]- 592.08247 199.0
[M]+ 571.10725 197.7
[M]- 571.10835 197.7
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.