CID 461961

Chembl367909

Structural Information

Molecular Formula
C20H18O8
SMILES
COC1=CC(=CC(=C1O)O)[C@H]2[C@@H]3[C@H](COC3=O)C(C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C20H18O8/c1-25-15-3-8(2-12(21)19(15)23)16-9-4-13-14(28-7-27-13)5-10(9)18(22)11-6-26-20(24)17(11)16/h2-5,11,16-18,21-23H,6-7H2,1H3/t11-,16+,17-,18?/m0/s1
InChIKey
UCILNJOMIKDJGF-KBRCUVENSA-N
Compound name
(5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.10016 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 183.1
[M+Na]+ 409.08938 191.8
[M-H]- 385.09288 191.7
[M+NH4]+ 404.13398 195.6
[M+K]+ 425.06332 191.2
[M+H-H2O]+ 369.09742 179.4
[M+HCOO]- 431.09836 194.2
[M+CH3COO]- 445.11401 193.7
[M+Na-2H]- 407.07483 183.7
[M]+ 386.09961 187.4
[M]- 386.10071 187.4
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.