CID 54676063

4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl benzoate

Structural Information

Molecular Formula
C32H20O8
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C32H20O8/c33-28-21-10-4-6-12-23(21)39-31(36)26(28)25(27-29(34)22-11-5-7-13-24(22)40-32(27)37)18-14-16-20(17-15-18)38-30(35)19-8-2-1-3-9-19/h1-17,25,33-34H
InChIKey
RGXWUOZOHAZSPF-UHFFFAOYSA-N
Compound name
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.11584 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12312 227.7
[M+Na]+ 555.10506 235.5
[M-H]- 531.10856 241.5
[M+NH4]+ 550.14966 229.2
[M+K]+ 571.07900 234.1
[M+H-H2O]+ 515.11310 214.1
[M+HCOO]- 577.11404 242.4
[M+CH3COO]- 591.12969 235.1
[M+Na-2H]- 553.09051 230.5
[M]+ 532.11529 233.3
[M]- 532.11639 233.3
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

No patent data available for this compound.