6:2 fluorotelomer alcohol glucuronide (C14H13F13O7)

Structural Information

Molecular Formula

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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H13F13O7/c15-9(16,1-2-33-8-5(30)3(28)4(29)6(34-8)7(31)32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6,8,28-30H,1-2H2,(H,31,32)/t3-,4-,5+,6-,8+/m0/s1

InChIKey

QGCRDEVAWUFVFN-UQGZVRACSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	541.052626	170.2
[M+Na]+	563.034568	173.5
[M-H]-	539.038074	178.4
[M+NH4]+	558.079173	175.5
[M+K]+	579.008508	177.8
[M+H-H2O]+	523.042610	189.1
[M+HCOO]-	585.043551	191.7
[M+CH3COO]-	599.059201	236.3
[M+Na-2H]-	561.020016	164.7
[M]+	540.04480142	166.0
[M]-	540.04589858	166.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.052626

170.2

[M+Na]+

563.034568

173.5

[M-H]-

539.038074

178.4

[M+NH4]+

558.079173

175.5

[M+K]+

579.008508

177.8

[M+H-H2O]+

523.042610

189.1

[M+HCOO]-

585.043551

191.7

[M+CH3COO]-

599.059201

236.3

[M+Na-2H]-

561.020016

164.7

[M]+

540.04480142

166.0

[M]-

540.04589858

166.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

6:2 fluorotelomer alcohol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe