CID 468075

Delta-ddb

Structural Information

Molecular Formula
C20H18O10
SMILES
COC1=C2C(=C(C=C1C3=CC(=C4C(=C3OC)OCO4)C(=O)OC)C(=O)OC)OCO2
InChI
InChI=1S/C20H18O10/c1-23-13-9(5-11(19(21)25-3)15-17(13)29-7-27-15)10-6-12(20(22)26-4)16-18(14(10)24-2)30-8-28-16/h5-6H,7-8H2,1-4H3
InChIKey
SSIGEVTUNNVCLI-UHFFFAOYSA-N
Compound name
methyl 7-methoxy-6-(4-methoxy-7-methoxycarbonyl-1,3-benzodioxol-5-yl)-1,3-benzodioxole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

418.09 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.097276 191.0
[M+Na]+ 441.079218 199.4
[M-H]- 417.082724 203.2
[M+NH4]+ 436.123823 201.4
[M+K]+ 457.053158 204.0
[M+H-H2O]+ 401.087260 187.0
[M+HCOO]- 463.088201 207.4
[M+CH3COO]- 477.103851 226.0
[M+Na-2H]- 439.064666 192.2
[M]+ 418.08945142 204.8
[M]- 418.09054858 204.8
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