CID 468070

Chembl317773

Structural Information

Molecular Formula
C20H17BrO10
SMILES
COC1=C2C(=C(C(=C1)C(=O)OC)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)OC)OCO2
InChI
InChI=1S/C20H17BrO10/c1-24-9-5-8(19(22)26-3)10(15-14(9)28-6-29-15)11-12(20(23)27-4)13(21)17(25-2)18-16(11)30-7-31-18/h5H,6-7H2,1-4H3
InChIKey
YDXKUCOMTNYVTF-UHFFFAOYSA-N
Compound name
methyl 6-bromo-7-methoxy-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

2
References

0
Patents

496.00052 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.00780 207.3
[M+Na]+ 518.98974 218.0
[M-H]- 494.99324 221.2
[M+NH4]+ 514.03434 218.5
[M+K]+ 534.96368 215.4
[M+H-H2O]+ 478.99778 208.7
[M+HCOO]- 540.99872 221.1
[M+CH3COO]- 555.01437 233.9
[M+Na-2H]- 516.97519 207.9
[M]+ 495.99997 238.2
[M]- 496.00107 238.2
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

No patent data available for this compound.