CID 139596235

N-(3-{(carboxymethyl)[(perfluoropentyl)sulfonyl]amino}propyl)-2-hydroxy-n,n-dimethyl-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C15H22F11N2O8S2
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)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C15H21F11N2O8S2/c1-28(2,7-9(29)8-37(32,33)34)5-3-4-27(6-10(30)31)38(35,36)15(25,26)13(20,21)11(16,17)12(18,19)14(22,23)24/h9,29H,3-8H2,1-2H3,(H-,30,31,32,33,34)/p+1
InChIKey
NINMTDZMBDJKGM-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

631.0642 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.07148 206.3
[M+Na]+ 654.05342 207.7
[M-H]- 630.05692 218.7
[M+NH4]+ 649.09802 217.9
[M+K]+ 670.02736 214.1
[M+H-H2O]+ 614.06146 189.9
[M+HCOO]- 676.06240 217.8
[M+CH3COO]- 690.07805 245.2
[M+Na-2H]- 652.03887 199.2
[M]+ 631.06365 206.6
[M]- 631.06475 206.6
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.