CID 9821754

Bicyclol

Structural Information

Molecular Formula
C19H18O9
SMILES
COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2
InChI
InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
InChIKey
KXMTXZACPVCDMH-UHFFFAOYSA-N
Compound name
methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

140
References

1075
Patents

390.0951 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.102376 185.4
[M+Na]+ 413.084318 194.1
[M-H]- 389.087824 196.4
[M+NH4]+ 408.128923 196.6
[M+K]+ 429.058258 197.3
[M+H-H2O]+ 373.092360 181.5
[M+HCOO]- 435.093301 201.4
[M+CH3COO]- 449.108951 218.9
[M+Na-2H]- 411.069766 187.5
[M]+ 390.09455142 197.1
[M]- 390.09564858 197.1
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