CID 225771

28777-98-2

Structural Information

Molecular Formula

C₂₂H₃₈O₃

SMILES

CCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O

InChI

InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3

InChIKey

KAYAKFYASWYOEB-UHFFFAOYSA-N

Compound name

3-octadec-1-enyloxolane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3825
Patents: 350.2821 Da
Monoisotopic Mass: 8.6
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]+	351.28938	194.1
[M+Na]+	373.27132	196.6
[M-H]-	349.27482	195.7
[M+NH4]+	368.31592	207.9
[M+K]+	389.24526	192.5
[M+H-H2O]+	333.27936	187.0
[M+HCOO]-	395.28030	212.4
[M+CH3COO]-	409.29595	216.4
[M+Na-2H]-	371.25677	190.9
[M]+	350.28155	200.1
[M]-	350.28265	200.1

Literature stripe

literature stripe

Patent stripe

patents stripe