PubChemLite - Schembl2629062 (C26H23N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=NC=C(C=C4)O)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H23N5O4/c1-16-15-30(25(34)17-5-3-2-4-6-17)11-12-31(16)26(35)24(33)20-14-29-22-19(20)9-10-27-23(22)21-8-7-18(32)13-28-21/h2-10,13-14,16,29,32H,11-12,15H2,1H3/t16-/m1/s1

InChIKey

CEIHADUMKRPHGL-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(5-hydroxypyridin-2-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	211.4
[M+Na]+	492.16424	216.6
[M-H]-	468.16774	216.3
[M+NH4]+	487.20884	212.5
[M+K]+	508.13818	209.1
[M+H-H2O]+	452.17228	198.5
[M+HCOO]-	514.17322	219.9
[M+CH3COO]-	528.18887	216.5
[M+Na-2H]-	490.14969	208.8
[M]+	469.17447	208.2
[M]-	469.17557	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18230

211.4

[M+Na]+

492.16424

216.6

[M-H]-

468.16774

216.3

[M+NH4]+

487.20884

212.5

[M+K]+

508.13818

209.1

[M+H-H2O]+

452.17228

198.5

[M+HCOO]-

514.17322

219.9

[M+CH3COO]-

528.18887

216.5

[M+Na-2H]-

490.14969

208.8

[M]+

469.17447

208.2

[M]-

469.17557

208.2

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

Schembl2629062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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