CID 54718342

Chembl5270861

Structural Information

Molecular Formula
C32H20O9
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4O)C5=C(C6=CC=CC=C6OC5=O)O)O
InChI
InChI=1S/C32H20O9/c33-22-10-4-1-7-19(22)30(36)39-18-15-13-17(14-16-18)25(26-28(34)20-8-2-5-11-23(20)40-31(26)37)27-29(35)21-9-3-6-12-24(21)41-32(27)38/h1-16,25,33-35H
InChIKey
UUWIHPGBEGAJIY-UHFFFAOYSA-N
Compound name
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

548.1107 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.11798 230.2
[M+Na]+ 571.09992 237.9
[M-H]- 547.10342 243.1
[M+NH4]+ 566.14452 230.5
[M+K]+ 587.07386 237.2
[M+H-H2O]+ 531.10796 216.7
[M+HCOO]- 593.10890 243.5
[M+CH3COO]- 607.12455 237.1
[M+Na-2H]- 569.08537 232.3
[M]+ 548.11015 236.1
[M]- 548.11125 236.1
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.