CID 460888

Retrojusticidin b

Structural Information

Molecular Formula
C21H16O6
SMILES
COC1=CC2=CC3=C(COC3=O)C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H16O6/c1-23-17-7-12-5-14-15(9-25-21(14)22)20(13(12)8-18(17)24-2)11-3-4-16-19(6-11)27-10-26-16/h3-8H,9-10H2,1-2H3
InChIKey
TXDMVCNSUVLKHW-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

19
Patents

364.0947 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.10198 180.4
[M+Na]+ 387.08392 191.0
[M-H]- 363.08742 192.9
[M+NH4]+ 382.12852 195.7
[M+K]+ 403.05786 190.6
[M+H-H2O]+ 347.09196 175.3
[M+HCOO]- 409.09290 198.4
[M+CH3COO]- 423.10855 193.2
[M+Na-2H]- 385.06937 183.5
[M]+ 364.09415 188.8
[M]- 364.09525 188.8
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

patents stripe