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 181.9
[M+Na]+ 391.11520 190.4
[M-H]- 367.11870 193.5
[M+NH4]+ 386.15980 196.9
[M+K]+ 407.08914 190.2
[M+H-H2O]+ 351.12324 176.9
[M+HCOO]- 413.12418 197.0
[M+CH3COO]- 427.13983 193.6
[M+Na-2H]- 389.10065 183.3
[M]+ 368.12543 187.5
[M]- 368.12653 187.5
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.