PubChemLite - Schembl2629160 (C24H23N7O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=NC(=N5)OC

InChI

InChI=1S/C24H23N7O5/c1-35-17-13-26-21(31-14-27-24(28-31)36-2)19-18(17)16(12-25-19)20(32)23(34)30-10-8-29(9-11-30)22(33)15-6-4-3-5-7-15/h3-7,12-14,25H,8-11H2,1-2H3

InChIKey

MRCGFIGTZWYKPQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methoxy-1,2,4-triazol-1-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]+	490.18334	210.8
[M+Na]+	512.16528	216.5
[M-H]-	488.16878	215.8
[M+NH4]+	507.20988	211.0
[M+K]+	528.13922	211.0
[M+H-H2O]+	472.17332	198.1
[M+HCOO]-	534.17426	219.9
[M+CH3COO]-	548.18991	216.1
[M+Na-2H]-	510.15073	206.6
[M]+	489.17551	211.9
[M]-	489.17661	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18334

210.8

[M+Na]+

512.16528

216.5

[M-H]-

488.16878

215.8

[M+NH4]+

507.20988

211.0

[M+K]+

528.13922

211.0

[M+H-H2O]+

472.17332

198.1

[M+HCOO]-

534.17426

219.9

[M+CH3COO]-

548.18991

216.1

[M+Na-2H]-

510.15073

206.6

[M]+

489.17551

211.9

[M]-

489.17661

211.9

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

Schembl2629160

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe