CID 139598293

Qapfsmn n=3

Structural Information

Molecular Formula
C14H22F7N2O6S
SMILES
C[N+](C)(CCCN(CCC(=O)O)S(=O)(=O)C(C(C(F)(F)F)(F)F)(F)F)CCC(=O)O
InChI
InChI=1S/C14H21F7N2O6S/c1-23(2,9-5-11(26)27)8-3-6-22(7-4-10(24)25)30(28,29)14(20,21)12(15,16)13(17,18)19/h3-9H2,1-2H3,(H-,24,25,26,27)/p+1
InChIKey
ZWZORHDEAVPZCQ-UHFFFAOYSA-O
Compound name
2-carboxyethyl-[3-[2-carboxyethyl(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

479.10867 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11595 193.6
[M+Na]+ 502.09789 200.0
[M-H]- 478.10139 202.7
[M+NH4]+ 497.14249 203.4
[M+K]+ 518.07183 199.7
[M+H-H2O]+ 462.10593 182.2
[M+HCOO]- 524.10687 207.3
[M+CH3COO]- 538.12252 227.7
[M+Na-2H]- 500.08334 187.1
[M]+ 479.10812 191.4
[M]- 479.10922 191.4
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.