CID 6480942

Chembl362504

Structural Information

Molecular Formula
C14H13F3O5
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC=C(C=C2)C(F)(F)F)O)O
InChI
InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-7(2-4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1
InChIKey
SCBHLFBEBYRKEK-WZRBSPASSA-N
Compound name
(1R,4R,5R)-1,4,5-trihydroxy-3-[4-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0715 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07878 166.4
[M+Na]+ 341.06072 174.1
[M-H]- 317.06422 164.4
[M+NH4]+ 336.10532 180.1
[M+K]+ 357.03466 169.9
[M+H-H2O]+ 301.06876 158.9
[M+HCOO]- 363.06970 177.1
[M+CH3COO]- 377.08535 196.1
[M+Na-2H]- 339.04617 167.4
[M]+ 318.07095 159.2
[M]- 318.07205 159.2
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.