CID 461959

4-[(2r,3r)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol

Structural Information

Molecular Formula
C20H26O6
SMILES
COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)O)CO)OC
InChI
InChI=1S/C20H26O6/c1-25-19-6-4-14(10-20(19)26-2)8-16(12-22)15(11-21)7-13-3-5-17(23)18(24)9-13/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKey
NZAGHHLWDBEECH-HOTGVXAUSA-N
Compound name
4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.17294 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.180216 186.1
[M+Na]+ 385.162158 190.5
[M-H]- 361.165664 187.2
[M+NH4]+ 380.206763 195.8
[M+K]+ 401.136098 187.2
[M+H-H2O]+ 345.170200 178.2
[M+HCOO]- 407.171141 201.4
[M+CH3COO]- 421.186791 209.6
[M+Na-2H]- 383.147606 184.0
[M]+ 362.17239142 188.8
[M]- 362.17348858 188.8
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.