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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.086656	154.2
[M+Na]+	274.068598	161.2
[M-H]-	250.072104	154.7
[M+NH4]+	269.113203	169.0
[M+K]+	290.042538	157.9
[M+H-H2O]+	234.076640	148.0
[M+HCOO]-	296.077581	169.1
[M+CH3COO]-	310.093231	183.6
[M+Na-2H]-	272.054046	157.6
[M]+	251.07883142	150.4
[M]-	251.07992858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.