PubChemLite - 4:2 fluorotelomer alcohol glucuronide (C12H13F9O7)

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(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

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]+	441.05904	183.2
[M+Na]+	463.04098	189.4
[M-H]-	439.04448	170.8
[M+NH4]+	458.08558	188.3
[M+K]+	479.01492	187.8
[M+H-H2O]+	423.04902	172.2
[M+HCOO]-	485.04996	180.5
[M+CH3COO]-	499.06561	218.8
[M+Na-2H]-	461.02643	183.2
[M]+	440.05121	169.4
[M]-	440.05231	169.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.05904

183.2

[M+Na]+

463.04098

189.4

[M-H]-

439.04448

170.8

[M+NH4]+

458.08558

188.3

[M+K]+

479.01492

187.8

[M+H-H2O]+

423.04902

172.2

[M+HCOO]-

485.04996

180.5

[M+CH3COO]-

499.06561

218.8

[M+Na-2H]-

461.02643

183.2

[M]+

440.05121

169.4

[M]-

440.05231

169.4

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

4:2 fluorotelomer alcohol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe