CID 54758663

7(8),7'(8')-tetrahydrojusticidin b

Structural Information

Molecular Formula
C21H20O6
SMILES
COC1=C(C=C2C(C3C(CC2=C1)COC3=O)C4=CC5=C(C=C4)OCO5)OC
InChI
InChI=1S/C21H20O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3
InChIKey
LAFREGHROJJWDK-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

368.12598 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 182.0
[M+Na]+ 391.11520 195.1
[M+NH4]+ 386.15980 190.4
[M+K]+ 407.08914 193.2
[M-H]- 367.11870 189.9
[M+Na-2H]- 389.10065 183.0
[M]+ 368.12543 186.2
[M]- 368.12653 186.2
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.