CID 139594127

Qapfsml n=6

Structural Information

Molecular Formula
C15H18F13N2O6S
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O
InChI
InChI=1S/C15H17F13N2O6S/c1-30(2,7-9(33)34)5-3-4-29(6-8(31)32)37(35,36)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h3-7H2,1-2H3,(H-,31,32,33,34)/p+1
InChIKey
ACZNXOANYNRCGB-UHFFFAOYSA-O
Compound name
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

601.0678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.07508 205.0
[M+Na]+ 624.05702 209.7
[M-H]- 600.06052 219.4
[M+NH4]+ 619.10162 218.3
[M+K]+ 640.03096 215.9
[M+H-H2O]+ 584.06506 189.6
[M+HCOO]- 646.06600 218.7
[M+CH3COO]- 660.08165 246.3
[M+Na-2H]- 622.04247 199.7
[M]+ 601.06725 202.8
[M]- 601.06835 202.8
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.