CID 633621

5-demethylmelibentin

Structural Information

Molecular Formula
C20H18O9
SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC4=C(C=C3)OCO4)OC)OC)OC
InChI
InChI=1S/C20H18O9/c1-23-17-13(21)12-14(22)18(24-2)20(26-4)19(25-3)16(12)29-15(17)9-5-6-10-11(7-9)28-8-27-10/h5-7,22H,8H2,1-4H3
InChIKey
PRTCFQOQYWNVJL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

402.0951 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10238 188.8
[M+Na]+ 425.08432 200.0
[M-H]- 401.08782 199.9
[M+NH4]+ 420.12892 199.5
[M+K]+ 441.05826 202.1
[M+H-H2O]+ 385.09236 181.8
[M+HCOO]- 447.09330 206.9
[M+CH3COO]- 461.10895 223.6
[M+Na-2H]- 423.06977 192.8
[M]+ 402.09455 202.3
[M]- 402.09565 202.3
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