PubChemLite - Schembl12828497 (C26H21N7O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=N4)CC3)C5=NC=CN=C5

InChI

InChI=1S/C26H21N7O3/c1-36-21-15-32-23(20-14-28-8-9-30-20)24-22(21)18(13-31-24)25(34)26(35)33-10-5-16(6-11-33)17(12-27)19-4-2-3-7-29-19/h2-4,7-9,13-15,31H,5-6,10-11H2,1H3

InChIKey

ARKTVYTYMGEUTN-UHFFFAOYSA-N

Compound name

2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

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]+	480.17788	211.2
[M+Na]+	502.15982	217.3
[M-H]-	478.16332	211.1
[M+NH4]+	497.20442	209.4
[M+K]+	518.13376	206.7
[M+H-H2O]+	462.16786	189.9
[M+HCOO]-	524.16880	215.9
[M+CH3COO]-	538.18445	213.4
[M+Na-2H]-	500.14527	208.6
[M]+	479.17005	202.0
[M]-	479.17115	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17788

211.2

[M+Na]+

502.15982

217.3

[M-H]-

478.16332

211.1

[M+NH4]+

497.20442

209.4

[M+K]+

518.13376

206.7

[M+H-H2O]+

462.16786

189.9

[M+HCOO]-

524.16880

215.9

[M+CH3COO]-

538.18445

213.4

[M+Na-2H]-

500.14527

208.6

[M]+

479.17005

202.0

[M]-

479.17115

202.0

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

Schembl12828497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe