CID 44151959

Einecs 302-755-4

Structural Information

Molecular Formula
C18H23F17N2O8S2
SMILES
C[N+](CCCN(CC(CS(=O)(=O)O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCO)[CH-]O
InChI
InChI=1S/C18H23F17N2O8S2/c1-37(9-39,5-6-38)4-2-3-36(7-10(40)8-46(41,42)43)47(44,45)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h9-10,38-40H,2-8H2,1H3,(H,41,42,43)
InChIKey
RMBQDMQFOFHGGG-UHFFFAOYSA-N
Compound name
3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl-(2-hydroxy-3-sulfopropyl)amino]propyl-(2-hydroxyethyl)-(hydroxymethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.06244 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.06972 228.6
[M+Na]+ 805.05166 225.3
[M-H]- 781.05516 240.3
[M+NH4]+ 800.09626 238.3
[M+K]+ 821.02560 241.1
[M+H-H2O]+ 765.05970 204.6
[M+HCOO]- 827.06064 237.0
[M+CH3COO]- 841.07629 260.1
[M+Na-2H]- 803.03711 220.1
[M]+ 782.06189 226.8
[M]- 782.06299 226.8
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.