CID 6440900

Ascladiol

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

C1=C(/C(=C\CO)/OC1=O)CO

InChI

InChI=1S/C7H8O4/c8-2-1-6-5(4-9)3-7(10)11-6/h1,3,8-9H,2,4H2/b6-1+

InChIKey

HLJKDERCZVTVSN-LZCJLJQNSA-N

Compound name

(5E)-5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 14
Patents: 156.04225 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]+	157.049526	128.8
[M+Na]+	179.031468	137.4
[M-H]-	155.034974	130.7
[M+NH4]+	174.076073	149.1
[M+K]+	195.005408	136.2
[M+H-H2O]+	139.039510	124.5
[M+HCOO]-	201.040451	150.5
[M+CH3COO]-	215.056101	168.6
[M+Na-2H]-	177.016916	133.6
[M]+	156.04170142	129.1
[M]-	156.04279858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe