CID 492903

Chembl605948

Structural Information

Molecular Formula
C20H16O6
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3CO)CO)C=CC5=C4OCO5
InChI
InChI=1S/C20H16O6/c21-7-13-5-11-2-4-16-20(26-10-24-16)19(11)18(14(13)8-22)12-1-3-15-17(6-12)25-9-23-15/h1-6,21-22H,7-10H2
InChIKey
ABUPIJWHLLSVCH-UHFFFAOYSA-N
Compound name
[9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)benzo[g][1,3]benzodioxol-7-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

352.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 176.3
[M+Na]+ 375.08392 185.7
[M-H]- 351.08742 186.7
[M+NH4]+ 370.12852 189.4
[M+K]+ 391.05786 185.4
[M+H-H2O]+ 335.09196 172.2
[M+HCOO]- 397.09290 190.7
[M+CH3COO]- 411.10855 188.1
[M+Na-2H]- 373.06937 180.4
[M]+ 352.09415 182.2
[M]- 352.09525 182.2
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