CID 71726088

Chembl2386331

Structural Information

Molecular Formula
C22H22O8
SMILES
CC(=O)CC1=CC2=C(C(=C1C3=C(C4=C(C=C3CC(=O)C)OCO4)OC)OC)OCO2
InChI
InChI=1S/C22H22O8/c1-11(23)5-13-7-15-19(29-9-27-15)21(25-3)17(13)18-14(6-12(2)24)8-16-20(22(18)26-4)30-10-28-16/h7-8H,5-6,9-10H2,1-4H3
InChIKey
VSTIJDYPLCUJNX-UHFFFAOYSA-N
Compound name
1-[7-methoxy-6-[4-methoxy-6-(2-oxopropyl)-1,3-benzodioxol-5-yl]-1,3-benzodioxol-5-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.13147 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 197.1
[M+Na]+ 437.12069 205.2
[M-H]- 413.12419 208.9
[M+NH4]+ 432.16529 207.8
[M+K]+ 453.09463 207.7
[M+H-H2O]+ 397.12873 192.9
[M+HCOO]- 459.12967 212.5
[M+CH3COO]- 473.14532 228.2
[M+Na-2H]- 435.10614 196.4
[M]+ 414.13092 208.8
[M]- 414.13202 208.8
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

No patent data available for this compound.