CID 461947

Chembl173257

Structural Information

Molecular Formula
C20H24O5
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC[C@@H]2CC3=CC(=C(C=C3)O)O)OC
InChI
InChI=1S/C20H24O5/c1-23-19-6-4-14(10-20(19)24-2)8-16-12-25-11-15(16)7-13-3-5-17(21)18(22)9-13/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKey
AJXWTTNLAGSZQY-HOTGVXAUSA-N
Compound name
4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.16238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 180.8
[M+Na]+ 367.15160 187.2
[M-H]- 343.15510 189.0
[M+NH4]+ 362.19620 193.4
[M+K]+ 383.12554 184.4
[M+H-H2O]+ 327.15964 173.3
[M+HCOO]- 389.16058 199.5
[M+CH3COO]- 403.17623 208.0
[M+Na-2H]- 365.13705 180.2
[M]+ 344.16183 183.5
[M]- 344.16293 183.5
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.