PubChemLite - Chembl67830 (C36H30O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)C4=C(OC5=C(C4=O)C(=CC(=C5)OC)OC)C6=CC=C(C=C6)OC

InChI

InChI=1S/C36H30O10/c1-39-21-11-7-19(8-12-21)35-31(33(37)29-25(43-5)15-23(41-3)17-27(29)45-35)32-34(38)30-26(44-6)16-24(42-4)18-28(30)46-36(32)20-9-13-22(40-2)14-10-20/h7-18H,1-6H3

InChIKey

SVJNLPDHJMHQCE-UHFFFAOYSA-N

Compound name

3-[5,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-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]+	623.19118	258.4
[M+Na]+	645.17312	268.4
[M-H]-	621.17662	275.3
[M+NH4]+	640.21772	258.4
[M+K]+	661.14706	270.1
[M+H-H2O]+	605.18116	241.8
[M+HCOO]-	667.18210	275.7
[M+CH3COO]-	681.19775	269.9
[M+Na-2H]-	643.15857	258.1
[M]+	622.18335	274.4
[M]-	622.18445	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.19118

258.4

[M+Na]+

645.17312

268.4

[M-H]-

621.17662

275.3

[M+NH4]+

640.21772

258.4

[M+K]+

661.14706

270.1

[M+H-H2O]+

605.18116

241.8

[M+HCOO]-

667.18210

275.7

[M+CH3COO]-

681.19775

269.9

[M+Na-2H]-

643.15857

258.1

[M]+

622.18335

274.4

[M]-

622.18445

274.4

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

Chembl67830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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