CID 174226

N-(2-hydroxyethyl)-3-{(2-hydroxy-3-sulfopropyl)[(perfluorohexyl)sulfonyl]amino}-n,n-dimethyl-1-propanaminium

Structural Information

Molecular Formula
C16H24F13N2O7S2
SMILES
C[N+](C)(CCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCO
InChI
InChI=1S/C16H23F13N2O7S2/c1-31(2,6-7-32)5-3-4-30(8-10(33)9-39(34,35)36)40(37,38)16(28,29)14(23,24)12(19,20)11(17,18)13(21,22)15(25,26)27/h10,32-33H,3-9H2,1-2H3/p+1
InChIKey
QJSROAIHGCCBIH-UHFFFAOYSA-O
Compound name
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

667.0817 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.08898 212.0
[M+Na]+ 690.07092 212.4
[M-H]- 666.07442 223.4
[M+NH4]+ 685.11552 222.5
[M+K]+ 706.04486 220.9
[M+H-H2O]+ 650.07896 194.0
[M+HCOO]- 712.07990 224.9
[M+CH3COO]- 726.09555 251.0
[M+Na-2H]- 688.05637 204.5
[M]+ 667.08115 212.1
[M]- 667.08225 212.1
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.