PubChemLite - Schembl2629055 (C24H19ClN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CNC(=O)C=N5)Cl

InChI

InChI=1S/C24H19ClN6O4/c25-16-11-29-20(17-12-27-18(32)13-26-17)21-19(16)15(10-28-21)22(33)24(35)31-8-6-30(7-9-31)23(34)14-4-2-1-3-5-14/h1-5,10-13,28H,6-9H2,(H,27,32)

InChIKey

INNZMZWSIXFYQA-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-chloro-7-(6-oxo-1H-pyrazin-3-yl)-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]+	491.12291	209.9
[M+Na]+	513.10485	216.8
[M-H]-	489.10835	213.6
[M+NH4]+	508.14945	209.7
[M+K]+	529.07879	207.9
[M+H-H2O]+	473.11289	196.7
[M+HCOO]-	535.11383	213.3
[M+CH3COO]-	549.12948	214.7
[M+Na-2H]-	511.09030	208.1
[M]+	490.11508	208.2
[M]-	490.11618	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.12291

209.9

[M+Na]+

513.10485

216.8

[M-H]-

489.10835

213.6

[M+NH4]+

508.14945

209.7

[M+K]+

529.07879

207.9

[M+H-H2O]+

473.11289

196.7

[M+HCOO]-

535.11383

213.3

[M+CH3COO]-

549.12948

214.7

[M+Na-2H]-

511.09030

208.1

[M]+

490.11508

208.2

[M]-

490.11618

208.2

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

Schembl2629055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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