CID 53633114

3-(1-naphthalenylmethyl)-tetrahydrofuran-2-one-5-propionic acid

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

C1C(OC(=O)C1CC2=CC=CC3=CC=CC=C32)CCC(=O)O

InChI

InChI=1S/C18H18O4/c19-17(20)9-8-15-11-14(18(21)22-15)10-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14-15H,8-11H2,(H,19,20)

InChIKey

AAVPYUHPDSMCLS-UHFFFAOYSA-N

Compound name

3-[4-(naphthalen-1-ylmethyl)-5-oxooxolan-2-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 298.1205 Da
Monoisotopic Mass: 3.3
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]+	299.127776	168.4
[M+Na]+	321.109718	174.9
[M-H]-	297.113224	175.1
[M+NH4]+	316.154323	184.2
[M+K]+	337.083658	171.7
[M+H-H2O]+	281.117760	161.7
[M+HCOO]-	343.118701	186.8
[M+CH3COO]-	357.134351	200.9
[M+Na-2H]-	319.095166	170.0
[M]+	298.11995142	169.2
[M]-	298.12104858	169.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.