CID 139596527

Qapfsmk n=4

Structural Information

Molecular Formula
C16H28F9N2O8S2
SMILES
C[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(CO)O
InChI
InChI=1S/C16H27F9N2O8S2/c1-27(2,8-12(30)10-29)6-4-11(9-28)26(5-3-7-36(31,32)33)37(34,35)16(24,25)14(19,20)13(17,18)15(21,22)23/h11-12,28-30H,3-10H2,1-2H3/p+1
InChIKey
OZDOVAUURBRYOC-UHFFFAOYSA-O
Compound name
2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

611.1143 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.12158 205.8
[M+Na]+ 634.10352 205.9
[M-H]- 610.10702 214.9
[M+NH4]+ 629.14812 213.9
[M+K]+ 650.07746 211.2
[M+H-H2O]+ 594.11156 189.3
[M+HCOO]- 656.11250 214.7
[M+CH3COO]- 670.12815 241.8
[M+Na-2H]- 632.08897 196.6
[M]+ 611.11375 204.7
[M]- 611.11485 204.7
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.