CID 101591524

Dtxsid501033497

Structural Information

Molecular Formula
C18H24F17N2O7S2
SMILES
C[N+](C)(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
InChI
InChI=1S/C18H23F17N2O7S2/c1-37(2,6-7-38)5-3-4-36(8-10(39)9-45(40,41)42)46(43,44)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/h10,38-39H,3-9H2,1-2H3/p+1
InChIKey
KKJRHOQEQOYSBU-UHFFFAOYSA-O
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)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

767.0753 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.08258 227.2
[M+Na]+ 790.06452 226.8
[M-H]- 766.06802 240.9
[M+NH4]+ 785.10912 239.3
[M+K]+ 806.03846 238.8
[M+H-H2O]+ 750.07256 207.8
[M+HCOO]- 812.07350 239.2
[M+CH3COO]- 826.08915 263.4
[M+Na-2H]- 788.04997 220.4
[M]+ 767.07475 227.9
[M]- 767.07585 227.9
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.