CID 461949

Chembl173852

Structural Information

Molecular Formula
C20H22O7
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)O)O)O)OC
InChI
InChI=1S/C20H22O7/c1-25-17-4-3-11(9-18(17)26-2)5-13-10-27-20(24)14(13)6-12-7-15(21)19(23)16(22)8-12/h3-4,7-9,13-14,21-23H,5-6,10H2,1-2H3/t13-,14+/m0/s1
InChIKey
DZAASUMXLUXLEQ-UONOGXRCSA-N
Compound name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.13657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 185.0
[M+Na]+ 397.12579 192.4
[M-H]- 373.12929 192.6
[M+NH4]+ 392.17039 195.9
[M+K]+ 413.09973 190.0
[M+H-H2O]+ 357.13383 177.8
[M+HCOO]- 419.13477 202.5
[M+CH3COO]- 433.15042 212.6
[M+Na-2H]- 395.11124 183.1
[M]+ 374.13602 189.0
[M]- 374.13712 189.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.