CID 138396257

N-(2-carboxyethyl)-3-[(perfluoro-1-oxononyl)amino]-n,n-dimethyl-1-propanaminium

Structural Information

Molecular Formula
C17H18F17N2O3
SMILES
C[N+](C)(CCCNC(=O)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)CCC(=O)O
InChI
InChI=1S/C17H17F17N2O3/c1-36(2,7-4-8(37)38)6-3-5-35-9(39)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3-7H2,1-2H3,(H-,35,37,38,39)/p+1
InChIKey
ZGBMFNJIPSRTBS-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

621.1046 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.11188 210.5
[M+Na]+ 644.09382 216.2
[M-H]- 620.09732 224.6
[M+NH4]+ 639.13842 221.8
[M+K]+ 660.06776 224.3
[M+H-H2O]+ 604.10186 193.8
[M+HCOO]- 666.10280 225.7
[M+CH3COO]- 680.11845 253.6
[M+Na-2H]- 642.07927 206.3
[M]+ 621.10405 204.8
[M]- 621.10515 204.8
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.