CID 445037

4-deoxy-delta(4)-beta-d-glcpa

Structural Information

Molecular Formula

C₆H₈O₆

SMILES

C1=C(O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O

InChI

InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1

InChIKey

IAKKJSVSFCTLRY-YKKSOZKNSA-N

Compound name

(2R,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 14
Patents: 176.03209 Da
Monoisotopic Mass: -1.7
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]+	177.03937	131.6
[M+Na]+	199.02131	139.0
[M-H]-	175.02481	131.1
[M+NH4]+	194.06591	147.9
[M+K]+	214.99525	138.7
[M+H-H2O]+	159.02935	127.0
[M+HCOO]-	221.03029	147.7
[M+CH3COO]-	235.04594	169.7
[M+Na-2H]-	197.00676	135.3
[M]+	176.03154	129.4
[M]-	176.03264	129.4

Literature stripe

literature stripe

Patent stripe

patents stripe