PubChemLite - Nsc686384 (C33H22O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O

InChI

InChI=1S/C33H22O6/c34-30-23-10-4-6-12-25(23)38-32(36)28(30)27(29-31(35)24-11-5-7-13-26(24)39-33(29)37)22-18-16-21(17-19-22)15-14-20-8-2-1-3-9-20/h1-19,27,34-35H/b15-14+

InChIKey

VNNIAOVTRWFYEW-CCEZHUSRSA-N

Compound name

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one

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]+	515.14894	228.4
[M+Na]+	537.13088	237.1
[M-H]-	513.13438	241.9
[M+NH4]+	532.17548	231.1
[M+K]+	553.10482	232.6
[M+H-H2O]+	497.13892	214.9
[M+HCOO]-	559.13986	243.6
[M+CH3COO]-	573.15551	235.9
[M+Na-2H]-	535.11633	231.1
[M]+	514.14111	232.1
[M]-	514.14221	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.14894

228.4

[M+Na]+

537.13088

237.1

[M-H]-

513.13438

241.9

[M+NH4]+

532.17548

231.1

[M+K]+

553.10482

232.6

[M+H-H2O]+

497.13892

214.9

[M+HCOO]-

559.13986

243.6

[M+CH3COO]-

573.15551

235.9

[M+Na-2H]-

535.11633

231.1

[M]+

514.14111

232.1

[M]-

514.14221

232.1

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

Nsc686384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe