CID 139596239

2-hydroxy-n-(3-{(2-hydroxy-3-sulfopropyl)[(perfluoroethyl)sulfonyl]amino}propyl)-n,n-dimethyl-3-sulfo-1-propanaminium

Structural Information

Molecular Formula
C13H26F5N2O10S3
SMILES
C[N+](C)(CCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(F)(F)F)(F)F)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C13H25F5N2O10S3/c1-20(2,7-11(22)9-32(26,27)28)5-3-4-19(6-10(21)8-31(23,24)25)33(29,30)13(17,18)12(14,15)16/h10-11,21-22H,3-9H2,1-2H3,(H-,23,24,25,26,27,28)/p+1
InChIKey
NJFRZAVEQXEECB-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.06696 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.07424 200.7
[M+Na]+ 584.05618 204.9
[M+NH4]+ 579.10078 207.1
[M+K]+ 600.03012 210.2
[M-H]- 560.05968 199.9
[M+Na-2H]- 582.04163 198.1
[M]+ 561.06641 203.0
[M]- 561.06751 203.0
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.