PubChemLite - Chembl5278070 (C32H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)OC(=O)C4=CC(=CC=C4)O)C5=C(C6=CC=CC=C6OC5=O)O)O

InChI

InChI=1S/C32H20O9/c33-19-7-5-6-18(16-19)30(36)39-20-14-12-17(13-15-20)25(26-28(34)21-8-1-3-10-23(21)40-31(26)37)27-29(35)22-9-2-4-11-24(22)41-32(27)38/h1-16,25,33-35H

InChIKey

ATNALFBRXPFMAD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl5278070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe