CID 461959

Chembl172641

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]+ 363.18022 186.1
[M+Na]+ 385.16216 190.5
[M-H]- 361.16566 187.2
[M+NH4]+ 380.20676 195.8
[M+K]+ 401.13610 187.2
[M+H-H2O]+ 345.17020 178.2
[M+HCOO]- 407.17114 201.4
[M+CH3COO]- 421.18679 209.6
[M+Na-2H]- 383.14761 184.0
[M]+ 362.17239 188.8
[M]- 362.17349 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.