PubChemLite - 1-[1-(3-methoxybenzoyl)indol-3-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione (C30H27N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CN(C4=CC=CC=C43)C(=O)C5=CC(=CC=C5)OC

InChI

InChI=1S/C30H27N3O6/c1-38-22-9-5-7-20(17-22)28(35)31-13-15-32(16-14-31)30(37)27(34)25-19-33(26-12-4-3-11-24(25)26)29(36)21-8-6-10-23(18-21)39-2/h3-12,17-19H,13-16H2,1-2H3

InChIKey

PSZRPKRKURPEFF-UHFFFAOYSA-N

Compound name

1-[1-(3-methoxybenzoyl)indol-3-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione

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]+	526.19728	223.9
[M+Na]+	548.17922	227.4
[M-H]-	524.18272	233.2
[M+NH4]+	543.22382	226.2
[M+K]+	564.15316	223.3
[M+H-H2O]+	508.18726	210.9
[M+HCOO]-	570.18820	236.0
[M+CH3COO]-	584.20385	245.0
[M+Na-2H]-	546.16467	219.3
[M]+	525.18945	225.6
[M]-	525.19055	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.19728

223.9

[M+Na]+

548.17922

227.4

[M-H]-

524.18272

233.2

[M+NH4]+

543.22382

226.2

[M+K]+

564.15316

223.3

[M+H-H2O]+

508.18726

210.9

[M+HCOO]-

570.18820

236.0

[M+CH3COO]-

584.20385

245.0

[M+Na-2H]-

546.16467

219.3

[M]+

525.18945

225.6

[M]-

525.19055

225.6

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

1-[1-(3-methoxybenzoyl)indol-3-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe