PubChemLite - Schembl1763208 (C25H23N7O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=CN=C(C=N5)OC

InChI

InChI=1S/C25H23N7O5/c1-36-18-13-30-21(17-12-28-19(37-2)14-27-17)22-20(18)15(11-29-22)23(33)25(35)32-9-7-31(8-10-32)24(34)16-5-3-4-6-26-16/h3-6,11-14,29H,7-10H2,1-2H3

InChIKey

VFOSBHCFTOZWGH-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(5-methoxypyrazin-2-yl)-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]+	502.18334	216.2
[M+Na]+	524.16528	221.7
[M-H]-	500.16878	220.1
[M+NH4]+	519.20988	213.7
[M+K]+	540.13922	215.0
[M+H-H2O]+	484.17332	201.9
[M+HCOO]-	546.17426	223.7
[M+CH3COO]-	560.18991	220.5
[M+Na-2H]-	522.15073	214.8
[M]+	501.17551	216.3
[M]-	501.17661	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18334

216.2

[M+Na]+

524.16528

221.7

[M-H]-

500.16878

220.1

[M+NH4]+

519.20988

213.7

[M+K]+

540.13922

215.0

[M+H-H2O]+

484.17332

201.9

[M+HCOO]-

546.17426

223.7

[M+CH3COO]-

560.18991

220.5

[M+Na-2H]-

522.15073

214.8

[M]+

501.17551

216.3

[M]-

501.17661

216.3

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

Schembl1763208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe