CID 461191

Chembl367704

Structural Information

Molecular Formula
C20H22O5
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=CC=C3)O)OC
InChI
InChI=1S/C20H22O5/c1-23-18-7-6-14(11-19(18)24-2)8-15-12-25-20(22)17(15)10-13-4-3-5-16(21)9-13/h3-7,9,11,15,17,21H,8,10,12H2,1-2H3/t15-,17+/m0/s1
InChIKey
QMFLBQHSWVZOFI-DOTOQJQBSA-N
Compound name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

342.14673 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 179.5
[M+Na]+ 365.13595 186.7
[M-H]- 341.13945 189.0
[M+NH4]+ 360.18055 192.8
[M+K]+ 381.10989 184.1
[M+H-H2O]+ 325.14399 171.7
[M+HCOO]- 387.14493 199.9
[M+CH3COO]- 401.16058 209.6
[M+Na-2H]- 363.12140 179.3
[M]+ 342.14618 183.2
[M]- 342.14728 183.2
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.