PubChemLite - Schembl1763149 (C26H26N8O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=N5)OC

InChI

InChI=1S/C26H26N8O4/c1-32(2)20-15-28-18(13-29-20)22-23-21(19(38-3)14-31-22)16(12-30-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-27-17/h4-7,12-15,30H,8-11H2,1-3H3

InChIKey

GHQUPNJQVCLASN-UHFFFAOYSA-N

Compound name

1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-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]+	515.21498	218.9
[M+Na]+	537.19692	223.6
[M-H]-	513.20042	224.1
[M+NH4]+	532.24152	216.5
[M+K]+	553.17086	217.3
[M+H-H2O]+	497.20496	204.7
[M+HCOO]-	559.20590	227.6
[M+CH3COO]-	573.22155	223.2
[M+Na-2H]-	535.18237	217.8
[M]+	514.20715	218.9
[M]-	514.20825	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21498

218.9

[M+Na]+

537.19692

223.6

[M-H]-

513.20042

224.1

[M+NH4]+

532.24152

216.5

[M+K]+

553.17086

217.3

[M+H-H2O]+

497.20496

204.7

[M+HCOO]-

559.20590

227.6

[M+CH3COO]-

573.22155

223.2

[M+Na-2H]-

535.18237

217.8

[M]+

514.20715

218.9

[M]-

514.20825

218.9

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

Schembl1763149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe