CID 384869

Chembl176652

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
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

patents stripe