CID 71079964

Pmid26815044-compound-93

Structural Information

Molecular Formula
C13H16F2O6
SMILES
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](C2(F)F)CO)O)O)O
InChI
InChI=1S/C13H16F2O6/c14-13(15)8(5-16)9(18)10(19)11(20)12(13)21-7-3-1-6(17)2-4-7/h1-4,8-12,16-20H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey
PIRSYSBZACJVMC-ZIQFBCGOSA-N
Compound name
(1R,2S,3R,4R,6S)-5,5-difluoro-4-(hydroxymethyl)-6-(4-hydroxyphenoxy)cyclohexane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

306.0915 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09878 168.1
[M+Na]+ 329.08072 175.8
[M+NH4]+ 324.12532 172.9
[M+K]+ 345.05466 171.3
[M-H]- 305.08422 165.0
[M+Na-2H]- 327.06617 170.0
[M]+ 306.09095 167.8
[M]- 306.09205 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe