4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bisphenol mono-b-d-glucuronide (C21H18F6O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)(C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C21H18F6O8/c22-20(23,24)19(21(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(8-4-10)34-18-15(31)13(29)14(30)16(35-18)17(32)33/h1-8,13-16,18,28-31H,(H,32,33)/t13-,14-,15+,16-,18+/m0/s1

InChIKey

UFFJVOVWHMUYPR-RNGZQALNSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-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]+	513.097876	208.8
[M+Na]+	535.079818	213.9
[M-H]-	511.083324	205.1
[M+NH4]+	530.124423	209.9
[M+K]+	551.053758	211.4
[M+H-H2O]+	495.087860	196.6
[M+HCOO]-	557.088801	208.7
[M+CH3COO]-	571.104451	231.1
[M+Na-2H]-	533.065266	207.7
[M]+	512.09005142	199.1
[M]-	512.09114858	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.097876

208.8

[M+Na]+

535.079818

213.9

[M-H]-

511.083324

205.1

[M+NH4]+

530.124423

209.9

[M+K]+

551.053758

211.4

[M+H-H2O]+

495.087860

196.6

[M+HCOO]-

557.088801

208.7

[M+CH3COO]-

571.104451

231.1

[M+Na-2H]-

533.065266

207.7

[M]+

512.09005142

199.1

[M]-

512.09114858

199.1

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

4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bisphenol mono-b-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe