CID 461957

Chembl172855

Structural Information

Molecular Formula
C21H28O6
SMILES
COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)OC
InChI
InChI=1S/C21H28O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h4-7,10-11,16-17,22-24H,8-9,12-13H2,1-3H3/t16-,17-/m0/s1
InChIKey
QOOLUDONRDSQAX-IRXDYDNUSA-N
Compound name
(2R,3R)-2-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.1886 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19588 190.4
[M+Na]+ 399.17782 194.8
[M-H]- 375.18132 192.7
[M+NH4]+ 394.22242 200.3
[M+K]+ 415.15176 192.1
[M+H-H2O]+ 359.18586 182.1
[M+HCOO]- 421.18680 206.9
[M+CH3COO]- 435.20245 214.7
[M+Na-2H]- 397.16327 188.3
[M]+ 376.18805 195.2
[M]- 376.18915 195.2
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.