PubChemLite - Schembl1763465 (C26H26N8O4)

Structural Information

Molecular Formula

SMILES

CCNC1=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/c1-3-27-20-15-29-18(13-30-20)22-23-21(19(38-2)14-32-22)16(12-31-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-28-17/h4-7,12-15,31H,3,8-11H2,1-2H3,(H,27,30)

InChIKey

IBTLWGQZDLBTCI-UHFFFAOYSA-N

Compound name

1-[7-[5-(ethylamino)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	219.7
[M+Na]+	537.19692	224.2
[M-H]-	513.20042	223.5
[M+NH4]+	532.24152	216.6
[M+K]+	553.17086	216.7
[M+H-H2O]+	497.20496	205.4
[M+HCOO]-	559.20590	227.9
[M+CH3COO]-	573.22155	223.4
[M+Na-2H]-	535.18237	219.0
[M]+	514.20715	218.4
[M]-	514.20825	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21498

219.7

[M+Na]+

537.19692

224.2

[M-H]-

513.20042

223.5

[M+NH4]+

532.24152

216.6

[M+K]+

553.17086

216.7

[M+H-H2O]+

497.20496

205.4

[M+HCOO]-

559.20590

227.9

[M+CH3COO]-

573.22155

223.4

[M+Na-2H]-

535.18237

219.0

[M]+

514.20715

218.4

[M]-

514.20825

218.4

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

Schembl1763465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe