CID 14964

Fomecin a

Structural Information

Molecular Formula

C₈H₈O₅

SMILES

C1=C(C(=C(C(=C1O)O)O)C=O)CO

InChI

InChI=1S/C8H8O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1,3,9,11-13H,2H2

InChIKey

MGMUFSXXHCQPGA-UHFFFAOYSA-N

Compound name

2,3,4-trihydroxy-6-(hydroxymethyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 184.03717 Da
Monoisotopic Mass: 0.0
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]+	185.04445	135.4
[M+Na]+	207.02639	146.5
[M+NH4]+	202.07099	141.2
[M+K]+	223.00033	143.3
[M-H]-	183.02989	134.1
[M+Na-2H]-	205.01184	138.6
[M]+	184.03662	136.2
[M]-	184.03772	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe