CID 162894

Cortalcerone

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

C1C=CC(=O)C(O1)(C(O)O)O

InChI

InChI=1S/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2

InChIKey

CCBGJZIXYONESN-UHFFFAOYSA-N

Compound name

6-(dihydroxymethyl)-6-hydroxy-2H-pyran-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 90
Patents: 160.03717 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]+	161.044446	128.9
[M+Na]+	183.026388	135.9
[M-H]-	159.029894	129.4
[M+NH4]+	178.070993	148.1
[M+K]+	199.000328	136.2
[M+H-H2O]+	143.034430	125.0
[M+HCOO]-	205.035371	146.4
[M+CH3COO]-	219.051021	166.5
[M+Na-2H]-	181.011836	135.7
[M]+	160.03662142	126.6
[M]-	160.03771858	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe