CID 139596037

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

Structural Information

Molecular Formula
C14H20F13N2O6S2
SMILES
C[N+](C)(CCCNS(=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/C14H19F13N2O6S2/c1-29(2,6-8(30)7-36(31,32)33)5-3-4-28-37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,28,30H,3-7H2,1-2H3/p+1
InChIKey
MEXQEENXUFLERY-UHFFFAOYSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

623.05554 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.06282 202.1
[M+Na]+ 646.04476 202.9
[M-H]- 622.04826 212.3
[M+NH4]+ 641.08936 210.8
[M+K]+ 662.01870 210.3
[M+H-H2O]+ 606.05280 183.7
[M+HCOO]- 668.05374 218.0
[M+CH3COO]- 682.06939 244.1
[M+Na-2H]- 644.03021 195.4
[M]+ 623.05499 201.9
[M]- 623.05609 201.9
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.