PubChemLite - Nsc687702 (C33H28O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)C4C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O

InChI

InChI=1S/C33H28O10/c1-39-19-10-6-17(7-11-19)33-29(31(38)27-23(36)13-21(41-3)15-25(27)43-33)28-30(37)26-22(35)12-20(40-2)14-24(26)42-32(28)16-4-8-18(34)9-5-16/h4-15,28-29,32-36H,1-3H3

InChIKey

KMDRXINLUSSLBZ-UHFFFAOYSA-N

Compound name

5-hydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-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]+	585.17558	242.4
[M+Na]+	607.15752	248.2
[M-H]-	583.16102	254.3
[M+NH4]+	602.20212	241.9
[M+K]+	623.13146	248.6
[M+H-H2O]+	567.16556	228.6
[M+HCOO]-	629.16650	250.2
[M+CH3COO]-	643.18215	247.6
[M+Na-2H]-	605.14297	239.5
[M]+	584.16775	247.1
[M]-	584.16885	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.17558

242.4

[M+Na]+

607.15752

248.2

[M-H]-

583.16102

254.3

[M+NH4]+

602.20212

241.9

[M+K]+

623.13146

248.6

[M+H-H2O]+

567.16556

228.6

[M+HCOO]-

629.16650

250.2

[M+CH3COO]-

643.18215

247.6

[M+Na-2H]-

605.14297

239.5

[M]+

584.16775

247.1

[M]-

584.16885

247.1

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

Nsc687702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe