CID 10364574

Melicophyllin

Structural Information

Molecular Formula
C21H20O9
SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C4C(=C3OC)OCO4)OC)OC)OC
InChI
InChI=1S/C21H20O9/c1-23-11-7-6-10(8-12(11)24-2)15-18(26-4)14(22)13-16(25-3)20-21(29-9-28-20)19(27-5)17(13)30-15/h6-8H,9H2,1-5H3
InChIKey
GEYGCJJAQJKPEH-UHFFFAOYSA-N
Compound name
6-(3,4-dimethoxyphenyl)-4,7,9-trimethoxy-[1,3]dioxolo[4,5-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.11072 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11800 193.3
[M+Na]+ 439.09994 204.4
[M-H]- 415.10344 205.5
[M+NH4]+ 434.14454 204.0
[M+K]+ 455.07388 207.1
[M+H-H2O]+ 399.10798 185.8
[M+HCOO]- 461.10892 212.4
[M+CH3COO]- 475.12457 228.4
[M+Na-2H]- 437.08539 197.1
[M]+ 416.11017 208.7
[M]- 416.11127 208.7
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

patents stripe