CID 139596067

Qapfsmk n=2

Structural Information

Molecular Formula
C14H28F5N2O8S2
SMILES
C[N+](C)(CCC(CO)N(CCCS(=O)(=O)O)S(=O)(=O)C(C(F)(F)F)(F)F)CC(CO)O
InChI
InChI=1S/C14H27F5N2O8S2/c1-21(2,8-12(24)10-23)6-4-11(9-22)20(5-3-7-30(25,26)27)31(28,29)14(18,19)13(15,16)17/h11-12,22-24H,3-10H2,1-2H3/p+1
InChIKey
MKABTQXTRQQXEW-UHFFFAOYSA-O
Compound name
2,3-dihydroxypropyl-[4-hydroxy-3-[1,1,2,2,2-pentafluoroethylsulfonyl(3-sulfopropyl)amino]butyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

511.12073 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.12801 195.9
[M+Na]+ 534.10995 197.2
[M-H]- 510.11345 201.6
[M+NH4]+ 529.15455 201.4
[M+K]+ 550.08389 197.6
[M+H-H2O]+ 494.11799 182.4
[M+HCOO]- 556.11893 205.1
[M+CH3COO]- 570.13458 225.8
[M+Na-2H]- 532.09540 186.5
[M]+ 511.12018 194.8
[M]- 511.12128 194.8
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.