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
1
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]+ 405.08162 185.7
[M+Na]+ 427.06356 196.1
[M+NH4]+ 422.10816 189.9
[M+K]+ 443.03750 199.2
[M-H]- 403.06706 191.1
[M+Na-2H]- 425.04901 184.2
[M]+ 404.07379 188.5
[M]- 404.07489 188.5
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.