PubChemLite - Schembl2629149 (C25H23N7O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=CNC(=O)C=N5)OC

InChI

InChI=1S/C25H23N7O5/c1-14-13-31(7-8-32(14)24(35)16-5-3-4-6-26-16)25(36)23(34)15-9-29-22-20(15)18(37-2)11-30-21(22)17-10-28-19(33)12-27-17/h3-6,9-12,14,29H,7-8,13H2,1-2H3,(H,28,33)/t14-/m1/s1

InChIKey

ZQXRUECNOSYYJX-CQSZACIVSA-N

Compound name

1-[4-methoxy-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-3-methyl-4-(pyridine-2-carbonyl)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]+	502.18334	217.6
[M+Na]+	524.16528	223.8
[M-H]-	500.16878	220.7
[M+NH4]+	519.20988	214.8
[M+K]+	540.13922	216.0
[M+H-H2O]+	484.17332	204.1
[M+HCOO]-	546.17426	223.8
[M+CH3COO]-	560.18991	221.6
[M+Na-2H]-	522.15073	215.1
[M]+	501.17551	216.0
[M]-	501.17661	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18334

217.6

[M+Na]+

524.16528

223.8

[M-H]-

500.16878

220.7

[M+NH4]+

519.20988

214.8

[M+K]+

540.13922

216.0

[M+H-H2O]+

484.17332

204.1

[M+HCOO]-

546.17426

223.8

[M+CH3COO]-

560.18991

221.6

[M+Na-2H]-

522.15073

215.1

[M]+

501.17551

216.0

[M]-

501.17661

216.0

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

Schembl2629149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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