CID 122805

Retrochinensin

Structural Information

Molecular Formula
C21H16O6
SMILES
COC1=C(C=C(C=C1)C2=C3C=C4C(=CC3=CC5=C2COC5=O)OCO4)OC
InChI
InChI=1S/C21H16O6/c1-23-16-4-3-11(6-17(16)24-2)20-13-8-19-18(26-10-27-19)7-12(13)5-14-15(20)9-25-21(14)22/h3-8H,9-10H2,1-2H3
InChIKey
YYPFAIGJJDNPII-UHFFFAOYSA-N
Compound name
5-(3,4-dimethoxyphenyl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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