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 164.3
[M+Na]+ 329.08072 172.1
[M-H]- 305.08422 162.4
[M+NH4]+ 324.12532 178.2
[M+K]+ 345.05466 168.2
[M+H-H2O]+ 289.08876 157.6
[M+HCOO]- 351.08970 175.9
[M+CH3COO]- 365.10535 193.7
[M+Na-2H]- 327.06617 164.0
[M]+ 306.09095 159.0
[M]- 306.09205 159.0
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