CID 386323

Melibentin

Structural Information

Molecular Formula
C21H20O9
SMILES
COC1=C(C(=C(C2=C1C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)OC)OC
InChI
InChI=1S/C21H20O9/c1-23-16-13-14(22)18(24-2)15(10-6-7-11-12(8-10)29-9-28-11)30-17(13)20(26-4)21(27-5)19(16)25-3/h6-8H,9H2,1-5H3
InChIKey
CRSVEURWRGBEIE-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-3,5,6,7,8-pentamethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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

No patent data available for this compound.