CID 139597272

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

Structural Information

Molecular Formula
C16H22F13N2O8S2
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(CS(=O)(=O)O)O
InChI
InChI=1S/C16H21F13N2O8S2/c1-31(2,7-9(32)8-40(35,36)37)5-3-4-30(6-10(33)34)41(38,39)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h9,32H,3-8H2,1-2H3,(H-,33,34,35,36,37)/p+1
InChIKey
UDMWVFHEBLOKGY-UHFFFAOYSA-O
Compound name
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

681.061 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.06828 213.8
[M+Na]+ 704.05022 214.6
[M-H]- 680.05372 227.5
[M+NH4]+ 699.09482 226.3
[M+K]+ 720.02416 223.2
[M+H-H2O]+ 664.05826 196.4
[M+HCOO]- 726.05920 224.9
[M+CH3COO]- 740.07485 252.1
[M+Na-2H]- 702.03567 206.8
[M]+ 681.06045 214.4
[M]- 681.06155 214.4
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.