CID 162396677

4:2 fluorotelomer alcohol glucuronide

Structural Information

Molecular Formula
C12H13F9O7
SMILES
C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H13F9O7/c13-9(14,10(15,16)11(17,18)12(19,20)21)1-2-27-8-5(24)3(22)4(23)6(28-8)7(25)26/h3-6,8,22-24H,1-2H2,(H,25,26)/t3-,4-,5+,6-,8+/m0/s1
InChIKey
TYGAIOOXICPGHG-UQGZVRACSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.05176 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.05904 200.0
[M+Na]+ 463.04098 198.9
[M+NH4]+ 458.08558 197.5
[M+K]+ 479.01492 198.1
[M-H]- 439.04448 190.9
[M+Na-2H]- 461.02643 194.4
[M]+ 440.05121 196.7
[M]- 440.05231 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.