CID 139597317

Qapfsmp n=6

Structural Information

Molecular Formula
C16H22F13N2O7S2
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)CCCS(=O)(=O)O
InChI
InChI=1S/C16H21F13N2O7S2/c1-31(2,7-4-8-39(34,35)36)6-3-5-30(9-10(32)33)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h3-9H2,1-2H3,(H-,32,33,34,35,36)/p+1
InChIKey
ULXXTBSQAWPGEP-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

665.0661 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.07338 213.6
[M+Na]+ 688.05532 215.4
[M-H]- 664.05882 226.0
[M+NH4]+ 683.09992 226.3
[M+K]+ 704.02926 223.4
[M+H-H2O]+ 648.06336 196.6
[M+HCOO]- 710.06430 228.4
[M+CH3COO]- 724.07995 252.0
[M+Na-2H]- 686.04077 207.0
[M]+ 665.06555 214.7
[M]- 665.06665 214.7
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.