CID 9815266

Pentenocin b

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

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

InChI

InChI=1S/C7H10O4/c1-4(8)7(11)3-2-5(9)6(7)10/h2-4,6,8,10-11H,1H3

InChIKey

NEVXRVUNMDEPDG-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-4-(1-hydroxyethyl)cyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2
Patents: 158.0579 Da
Monoisotopic Mass: -1.0
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]+	159.065176	130.2
[M+Na]+	181.047118	138.6
[M-H]-	157.050624	130.5
[M+NH4]+	176.091723	153.0
[M+K]+	197.021058	136.9
[M+H-H2O]+	141.055160	127.2
[M+HCOO]-	203.056101	150.1
[M+CH3COO]-	217.071751	168.1
[M+Na-2H]-	179.032566	133.6
[M]+	158.05735142	128.5
[M]-	158.05844858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe