CID 169447403

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

Structural Information

Molecular Formula
C21H18F6O8
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

512.0906 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.09788 208.8
[M+Na]+ 535.07982 213.9
[M-H]- 511.08332 205.1
[M+NH4]+ 530.12442 209.9
[M+K]+ 551.05376 211.4
[M+H-H2O]+ 495.08786 196.6
[M+HCOO]- 557.08880 208.7
[M+CH3COO]- 571.10445 231.1
[M+Na-2H]- 533.06527 207.7
[M]+ 512.09005 199.1
[M]- 512.09115 199.1
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.