PubChemLite - Schembl1763289 (C26H23N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=CC=C5

InChI

InChI=1S/C26H23N5O4/c1-35-20-16-29-22(18-8-5-9-27-14-18)23-21(20)19(15-28-23)24(32)26(34)31-12-10-30(11-13-31)25(33)17-6-3-2-4-7-17/h2-9,14-16,28H,10-13H2,1H3

InChIKey

QVJIGJNKYRVESQ-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridin-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]+	470.18230	210.6
[M+Na]+	492.16424	215.3
[M-H]-	468.16774	216.2
[M+NH4]+	487.20884	212.0
[M+K]+	508.13818	208.3
[M+H-H2O]+	452.17228	196.9
[M+HCOO]-	514.17322	220.4
[M+CH3COO]-	528.18887	215.9
[M+Na-2H]-	490.14969	209.0
[M]+	469.17447	208.5
[M]-	469.17557	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18230

210.6

[M+Na]+

492.16424

215.3

[M-H]-

468.16774

216.2

[M+NH4]+

487.20884

212.0

[M+K]+

508.13818

208.3

[M+H-H2O]+

452.17228

196.9

[M+HCOO]-

514.17322

220.4

[M+CH3COO]-

528.18887

215.9

[M+Na-2H]-

490.14969

209.0

[M]+

469.17447

208.5

[M]-

469.17557

208.5

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

Schembl1763289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe