CID 384868

Chembl174825

Structural Information

Molecular Formula
C20H22O4
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC=CC=C3)OC
InChI
InChI=1S/C20H22O4/c1-22-18-9-8-15(12-19(18)23-2)10-16-13-24-20(21)17(16)11-14-6-4-3-5-7-14/h3-9,12,16-17H,10-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKey
ZSKMPIQKIFCKLW-DLBZAZTESA-N
Compound name
(3R,4R)-3-benzyl-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.1518 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 176.6
[M+Na]+ 349.14102 183.6
[M-H]- 325.14452 187.1
[M+NH4]+ 344.18562 191.1
[M+K]+ 365.11496 181.1
[M+H-H2O]+ 309.14906 168.6
[M+HCOO]- 371.15000 198.4
[M+CH3COO]- 385.16565 208.5
[M+Na-2H]- 347.12647 177.3
[M]+ 326.15125 180.3
[M]- 326.15235 180.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.