CID 477161

Phyllamyricin e

Structural Information

Molecular Formula
C22H18O7
SMILES
COC1C2=C(C(=C3C=C(C(=CC3=C2)OC)OC)C4=CC5=C(C=C4)OCO5)C(=O)O1
InChI
InChI=1S/C22H18O7/c1-24-16-8-12-6-14-20(21(23)29-22(14)26-3)19(13(12)9-17(16)25-2)11-4-5-15-18(7-11)28-10-27-15/h4-9,22H,10H2,1-3H3
InChIKey
JJEHCCQUBCQCHI-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)-1,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.10526 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 188.1
[M+Na]+ 417.09448 198.7
[M-H]- 393.09798 200.8
[M+NH4]+ 412.13908 202.3
[M+K]+ 433.06842 199.0
[M+H-H2O]+ 377.10252 182.9
[M+HCOO]- 439.10346 205.8
[M+CH3COO]- 453.11911 200.6
[M+Na-2H]- 415.07993 190.3
[M]+ 394.10471 198.7
[M]- 394.10581 198.7
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.