CID 461946

Chembl176875

Structural Information

Molecular Formula
C19H20O6
SMILES
COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-13(10-25-19(14)23)6-11-2-4-15(20)17(22)8-11/h2-5,8-9,13-14,20-22H,6-7,10H2,1H3/t13-,14+/m0/s1
InChIKey
XBCBLTNWXORJGM-UONOGXRCSA-N
Compound name
(3R,4R)-4-[(3,4-dihydroxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.12598 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 178.2
[M+Na]+ 367.11520 185.5
[M-H]- 343.11870 185.5
[M+NH4]+ 362.15980 190.1
[M+K]+ 383.08914 182.3
[M+H-H2O]+ 327.12324 171.1
[M+HCOO]- 389.12418 195.9
[M+CH3COO]- 403.13983 205.9
[M+Na-2H]- 365.10065 177.2
[M]+ 344.12543 179.9
[M]- 344.12653 179.9
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.