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]+ 369.133256 181.9
[M+Na]+ 391.115198 190.4
[M-H]- 367.118704 193.5
[M+NH4]+ 386.159803 196.9
[M+K]+ 407.089138 190.2
[M+H-H2O]+ 351.123240 176.9
[M+HCOO]- 413.124181 197.0
[M+CH3COO]- 427.139831 193.6
[M+Na-2H]- 389.100646 183.3
[M]+ 368.12543142 187.5
[M]- 368.12652858 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.