CID 139596035

Qapfsmp n=5

Structural Information

Molecular Formula
C15H22F11N2O7S2
SMILES
C[N+](C)(CCCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O
InChI
InChI=1S/C15H21F11N2O7S2/c1-28(2,7-4-8-36(31,32)33)6-3-5-27(9-10(29)30)37(34,35)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h3-9H2,1-2H3,(H-,29,30,31,32,33)/p+1
InChIKey
MEMWBAFWGGFXDJ-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

615.0693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.07658 206.4
[M+Na]+ 638.05852 208.7
[M-H]- 614.06202 217.5
[M+NH4]+ 633.10312 218.1
[M+K]+ 654.03246 214.7
[M+H-H2O]+ 598.06656 190.5
[M+HCOO]- 660.06750 221.6
[M+CH3COO]- 674.08315 244.9
[M+Na-2H]- 636.04397 199.6
[M]+ 615.06875 207.3
[M]- 615.06985 207.3
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.