CID 5279299

Litseabutenolide

Structural Information

Molecular Formula

C₁₆H₂₆O₄

SMILES

CCCCCCCCCCC(=O)OC1C=C(C(=O)O1)C

InChI

InChI=1S/C16H26O4/c1-3-4-5-6-7-8-9-10-11-14(17)19-15-12-13(2)16(18)20-15/h12,15H,3-11H2,1-2H3

InChIKey

OQHUJYJYEVSCMX-UHFFFAOYSA-N

Compound name

(4-methyl-5-oxo-2H-furan-2-yl) undecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 282.1831 Da
Monoisotopic Mass: 5.2
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]+	283.19038	170.0
[M+Na]+	305.17232	175.4
[M-H]-	281.17582	173.2
[M+NH4]+	300.21692	186.6
[M+K]+	321.14626	174.3
[M+H-H2O]+	265.18036	163.8
[M+HCOO]-	327.18130	190.8
[M+CH3COO]-	341.19695	201.6
[M+Na-2H]-	303.15777	169.7
[M]+	282.18255	176.7
[M]-	282.18365	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe