CID 139597244

Qapfsmk n=6

Structural Information

Molecular Formula
C18H28F13N2O8S2
SMILES
C[N+](C)(CCC(CO)N(CCCS(=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)CC(CO)O
InChI
InChI=1S/C18H27F13N2O8S2/c1-33(2,8-12(36)10-35)6-4-11(9-34)32(5-3-7-42(37,38)39)43(40,41)18(30,31)16(25,26)14(21,22)13(19,20)15(23,24)17(27,28)29/h11-12,34-36H,3-10H2,1-2H3/p+1
InChIKey
TYXFDFHNVFUWGU-UHFFFAOYSA-O
Compound name
2,3-dihydroxypropyl-[4-hydroxy-3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.108 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.11528 219.2
[M+Na]+ 734.09722 218.3
[M-H]- 710.10072 231.3
[M+NH4]+ 729.14182 229.5
[M+K]+ 750.07116 227.9
[M+H-H2O]+ 694.10526 200.5
[M+HCOO]- 756.10620 227.7
[M+CH3COO]- 770.12185 256.0
[M+Na-2H]- 732.08267 210.6
[M]+ 711.10745 218.8
[M]- 711.10855 218.8
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.