CID 1286

4773-01-7

Structural Information

Molecular Formula

C₂₂H₂₆O₆

SMILES

COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC

InChI

InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3

InChIKey

SNAOLIMFHAAIER-UHFFFAOYSA-N

Compound name

3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 67
Patents: 386.17294 Da
Monoisotopic Mass: 3.9
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]+	387.18022	190.8
[M+Na]+	409.16216	198.1
[M-H]-	385.16566	201.6
[M+NH4]+	404.20676	203.1
[M+K]+	425.13610	196.8
[M+H-H2O]+	369.17020	182.4
[M+HCOO]-	431.17114	212.0
[M+CH3COO]-	445.18679	221.3
[M+Na-2H]-	407.14761	189.5
[M]+	386.17239	198.8
[M]-	386.17349	198.8

Literature stripe

literature stripe

Patent stripe

patents stripe