CID 198259

Pentenomycin ii

Structural Information

Molecular Formula

C₈H₁₀O₅

SMILES

CC(=O)O[C@H]1C=CC(=O)[C@@]1(CO)O

InChI

InChI=1S/C8H10O5/c1-5(10)13-7-3-2-6(11)8(7,12)4-9/h2-3,7,9,12H,4H2,1H3/t7-,8+/m0/s1

InChIKey

AGNRGFRAFJOXHH-JGVFFNPUSA-N

Compound name

[(1S,5S)-5-hydroxy-5-(hydroxymethyl)-4-oxocyclopent-2-en-1-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.05283 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]+	187.06011	137.9
[M+Na]+	209.04205	146.2
[M+NH4]+	204.08665	145.0
[M+K]+	225.01599	143.5
[M-H]-	185.04555	135.9
[M+Na-2H]-	207.02750	141.2
[M]+	186.05228	138.1
[M]-	186.05338	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe