CID 5273807

Schembl2958006

Structural Information

Molecular Formula
C20H12O7
SMILES
C1C2=C(C3=C(C(=C2C(=O)O1)C4=CC5=C(C=C4)OCO5)C6=C(C=C3)OCO6)O
InChI
InChI=1S/C20H12O7/c21-18-10-2-4-13-19(27-8-25-13)16(10)15(17-11(18)6-23-20(17)22)9-1-3-12-14(5-9)26-7-24-12/h1-5,21H,6-8H2
InChIKey
UGUCEZIVNNWSAY-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-6-hydroxy-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

364.0583 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.06558 173.1
[M+Na]+ 387.04752 183.9
[M-H]- 363.05102 186.8
[M+NH4]+ 382.09212 187.6
[M+K]+ 403.02146 185.2
[M+H-H2O]+ 347.05556 172.3
[M+HCOO]- 409.05650 187.2
[M+CH3COO]- 423.07215 186.1
[M+Na-2H]- 385.03297 175.7
[M]+ 364.05775 180.7
[M]- 364.05885 180.7
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