CID 6480949

Chembl425726

Structural Information

Molecular Formula
C12H13NO5
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=CN=CC=C2)O)O
InChI
InChI=1S/C12H13NO5/c14-9-5-12(18,11(16)17)4-8(10(9)15)7-2-1-3-13-6-7/h1-4,6,9-10,14-15,18H,5H2,(H,16,17)/t9-,10-,12+/m1/s1
InChIKey
UENDUKMAYCPERY-FOGDFJRCSA-N
Compound name
(1R,4R,5R)-1,4,5-trihydroxy-3-pyridin-3-ylcyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.07938 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 154.2
[M+Na]+ 274.06860 161.2
[M-H]- 250.07210 154.7
[M+NH4]+ 269.11320 169.0
[M+K]+ 290.04254 157.9
[M+H-H2O]+ 234.07664 148.0
[M+HCOO]- 296.07758 169.1
[M+CH3COO]- 310.09323 183.6
[M+Na-2H]- 272.05405 157.6
[M]+ 251.07883 150.4
[M]- 251.07993 150.4
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

No patent data available for this compound.