CID 124746

4-demethyl-bdd

Structural Information

Molecular Formula
C19H16O10
SMILES
COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)O)OCO4)OCO2
InChI
InChI=1S/C19H16O10/c1-23-11-5-9(19(22)25-3)13(17-15(11)27-7-29-17)12-8(18(21)24-2)4-10(20)14-16(12)28-6-26-14/h4-5,20H,6-7H2,1-3H3
InChIKey
PGORXRYYHHQBMW-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

0
Patents

404.07434 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.081616 186.7
[M+Na]+ 427.063558 195.0
[M-H]- 403.067064 197.8
[M+NH4]+ 422.108163 197.0
[M+K]+ 443.037498 199.1
[M+H-H2O]+ 387.071600 182.9
[M+HCOO]- 449.072541 202.0
[M+CH3COO]- 463.088191 221.2
[M+Na-2H]- 425.049006 188.1
[M]+ 404.07379142 198.5
[M]- 404.07488858 198.5
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

No patent data available for this compound.