CID 5273803

Chembl179075

Structural Information

Molecular Formula
C22H16O8
SMILES
COC(=O)C1=C(C(=C2C(=C1)C=CC3=C2OCO3)C4=CC5=C(C=C4)OCO5)C(=O)OC
InChI
InChI=1S/C22H16O8/c1-25-21(23)13-7-11-4-6-15-20(30-10-28-15)18(11)17(19(13)22(24)26-2)12-3-5-14-16(8-12)29-9-27-14/h3-8H,9-10H2,1-2H3
InChIKey
OGUHXQFMLWUPCE-UHFFFAOYSA-N
Compound name
dimethyl 9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

408.0845 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09178 190.4
[M+Na]+ 431.07372 198.9
[M-H]- 407.07722 203.2
[M+NH4]+ 426.11832 201.9
[M+K]+ 447.04766 201.4
[M+H-H2O]+ 391.08176 185.8
[M+HCOO]- 453.08270 205.5
[M+CH3COO]- 467.09835 201.9
[M+Na-2H]- 429.05917 192.3
[M]+ 408.08395 200.1
[M]- 408.08505 200.1
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