PubChemLite - 1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (C23H24N4O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3OC)OC)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H24N4O5/c1-14-13-26(22(29)15-7-5-4-6-8-15)9-10-27(14)23(30)20(28)16-11-24-19-18(16)17(31-2)12-25-21(19)32-3/h4-8,11-12,14,24H,9-10,13H2,1-3H3/t14-/m1/s1

InChIKey

XGLVOQFSQKQWHL-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-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]+	437.18196	203.3
[M+Na]+	459.16390	209.2
[M-H]-	435.16740	207.7
[M+NH4]+	454.20850	208.6
[M+K]+	475.13784	204.5
[M+H-H2O]+	419.17194	192.0
[M+HCOO]-	481.17288	214.9
[M+CH3COO]-	495.18853	227.4
[M+Na-2H]-	457.14935	200.4
[M]+	436.17413	204.5
[M]-	436.17523	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.18196

203.3

[M+Na]+

459.16390

209.2

[M-H]-

435.16740

207.7

[M+NH4]+

454.20850

208.6

[M+K]+

475.13784

204.5

[M+H-H2O]+

419.17194

192.0

[M+HCOO]-

481.17288

214.9

[M+CH3COO]-

495.18853

227.4

[M+Na-2H]-

457.14935

200.4

[M]+

436.17413

204.5

[M]-

436.17523

204.5

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

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4,7-dimethoxy-1h-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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