CID 6480946

Chembl190424

Structural Information

Molecular Formula
C14H14O7
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CC(=CC=C2)C(=O)O)O)O
InChI
InChI=1S/C14H14O7/c15-10-6-14(21,13(19)20)5-9(11(10)16)7-2-1-3-8(4-7)12(17)18/h1-5,10-11,15-16,21H,6H2,(H,17,18)(H,19,20)/t10-,11-,14+/m1/s1
InChIKey
UHMJIKHXQKZWMY-GYSYKLTISA-N
Compound name
3-[(3R,5R,6R)-3-carboxy-3,5,6-trihydroxycyclohexen-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.07394 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08122 162.2
[M+Na]+ 317.06316 168.4
[M-H]- 293.06666 162.8
[M+NH4]+ 312.10776 175.8
[M+K]+ 333.03710 165.7
[M+H-H2O]+ 277.07120 157.0
[M+HCOO]- 339.07214 175.8
[M+CH3COO]- 353.08779 191.2
[M+Na-2H]- 315.04861 162.7
[M]+ 294.07339 159.0
[M]- 294.07449 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

literature stripe

Patent stripe

No patent data available for this compound.