CID 6480940

Chembl361695

Structural Information

Molecular Formula
C13H14O5
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC=CC=C2)O)O
InChI
InChI=1S/C13H14O5/c14-10-7-13(18,12(16)17)6-9(11(10)15)8-4-2-1-3-5-8/h1-6,10-11,14-15,18H,7H2,(H,16,17)/t10-,11-,13+/m1/s1
InChIKey
AYGIVMMGRZDUTI-WZRBSPASSA-N
Compound name
(1R,4R,5R)-1,4,5-trihydroxy-3-phenylcyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.08412 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 154.1
[M+Na]+ 273.07334 160.8
[M-H]- 249.07684 155.9
[M+NH4]+ 268.11794 170.4
[M+K]+ 289.04728 157.4
[M+H-H2O]+ 233.08138 148.8
[M+HCOO]- 295.08232 170.1
[M+CH3COO]- 309.09797 183.8
[M+Na-2H]- 271.05879 157.0
[M]+ 250.08357 150.2
[M]- 250.08467 150.2
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.