CID 25052835

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

Structural Information

Molecular Formula
C51H30O14
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)C(=O)OC4=CC=C(C=C4)C(C5=C(C6=CC=CC=C6OC5=O)O)C7=C(C8=CC=CC=C8OC7=O)O)C9=C(C1=CC=CC=C1OC9=O)O)O
InChI
InChI=1S/C51H30O14/c52-43-29-9-1-5-13-33(29)62-48(57)39(43)37(40-44(53)30-10-2-6-14-34(30)63-49(40)58)25-17-19-27(20-18-25)47(56)61-28-23-21-26(22-24-28)38(41-45(54)31-11-3-7-15-35(31)64-50(41)59)42-46(55)32-12-4-8-16-36(32)65-51(42)60/h1-24,37-38,52-55H
InChIKey
ZBXONFXBGGZHGI-UHFFFAOYSA-N
Compound name
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.1636 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.17088 268.0
[M+Na]+ 889.15282 279.0
[M-H]- 865.15632 274.3
[M+NH4]+ 884.19742 275.1
[M+K]+ 905.12676 267.9
[M+H-H2O]+ 849.16086 259.1
[M+HCOO]- 911.16180 276.2
[M+CH3COO]- 925.17745 278.9
[M+Na-2H]- 887.13827 290.8
[M]+ 866.16305 310.8
[M]- 866.16415 310.8
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.