CID 11819502

Pentenocin a

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

CC(C1(C2C(O2)C(=O)C1O)O)O

InChI

InChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3

InChIKey

YKKGNOGHAJQEDF-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 174.05283 Da
Monoisotopic Mass: -1.5
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]+	175.06011	130.8
[M+Na]+	197.04205	141.9
[M-H]-	173.04555	133.8
[M+NH4]+	192.08665	148.1
[M+K]+	213.01599	139.9
[M+H-H2O]+	157.05009	128.5
[M+HCOO]-	219.05103	147.5
[M+CH3COO]-	233.06668	175.9
[M+Na-2H]-	195.02750	136.1
[M]+	174.05228	134.7
[M]-	174.05338	134.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.