PubChemLite - Schembl12828751 (C26H22N8O3)

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=CN=C(C=N5)N

InChI

InChI=1S/C26H22N8O3/c1-37-20-13-33-23(19-12-31-21(28)14-30-19)24-22(20)17(11-32-24)25(35)26(36)34-8-5-15(6-9-34)16(10-27)18-4-2-3-7-29-18/h2-4,7,11-14,32H,5-6,8-9H2,1H3,(H2,28,31)

InChIKey

DRKWXDIOCGWLIG-UHFFFAOYSA-N

Compound name

2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-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]+	495.18878	215.5
[M+Na]+	517.17072	221.4
[M-H]-	493.17422	215.5
[M+NH4]+	512.21532	213.0
[M+K]+	533.14466	211.3
[M+H-H2O]+	477.17876	194.7
[M+HCOO]-	539.17970	220.6
[M+CH3COO]-	553.19535	217.4
[M+Na-2H]-	515.15617	212.5
[M]+	494.18095	205.6
[M]-	494.18205	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18878

215.5

[M+Na]+

517.17072

221.4

[M-H]-

493.17422

215.5

[M+NH4]+

512.21532

213.0

[M+K]+

533.14466

211.3

[M+H-H2O]+

477.17876

194.7

[M+HCOO]-

539.17970

220.6

[M+CH3COO]-

553.19535

217.4

[M+Na-2H]-

515.15617

212.5

[M]+

494.18095

205.6

[M]-

494.18205

205.6

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

Schembl12828751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe