CID 128335

Antibiotic g2201-c

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1=CC(=O)C(C1=O)(CO)O

InChI

InChI=1S/C6H6O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,7,10H,3H2

InChIKey

ASRUSYCVDJKOBU-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(hydroxymethyl)cyclopent-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 142.02661 Da
Monoisotopic Mass: -0.9
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]+	143.03389	122.9
[M+Na]+	165.01583	132.8
[M-H]-	141.01933	124.8
[M+NH4]+	160.06043	147.1
[M+K]+	180.98977	131.1
[M+H-H2O]+	125.02387	119.9
[M+HCOO]-	187.02481	145.9
[M+CH3COO]-	201.04046	165.7
[M+Na-2H]-	163.00128	128.7
[M]+	142.02606	122.7
[M]-	142.02716	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe