CID 54676700

3,3'-(3,4,5-trimethoxybenzylidene)bis(4-hydroxycoumarin)

Structural Information

Molecular Formula
C28H22O9
SMILES
COC1=CC(=CC(=C1OC)OC)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C28H22O9/c1-33-19-12-14(13-20(34-2)26(19)35-3)21(22-24(29)15-8-4-6-10-17(15)36-27(22)31)23-25(30)16-9-5-7-11-18(16)37-28(23)32/h4-13,21,29-30H,1-3H3
InChIKey
FEGBZMSYCBDCJE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3,4,5-trimethoxyphenyl)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

502.12637 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.13365 220.6
[M+Na]+ 525.11559 230.7
[M-H]- 501.11909 232.5
[M+NH4]+ 520.16019 224.8
[M+K]+ 541.08953 230.8
[M+H-H2O]+ 485.12363 208.2
[M+HCOO]- 547.12457 236.8
[M+CH3COO]- 561.14022 242.6
[M+Na-2H]- 523.10104 223.3
[M]+ 502.12582 231.7
[M]- 502.12692 231.7
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