PubChemLite - Schembl2629073 (C25H22N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22N6O5/c1-36-18-13-28-21(17-12-26-14-19(32)29-17)22-20(18)16(11-27-22)23(33)25(35)31-9-7-30(8-10-31)24(34)15-5-3-2-4-6-15/h2-6,11-14,27H,7-10H2,1H3,(H,29,32)

InChIKey

CQVKCQHNGDYUBF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-oxo-1H-pyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-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]+	487.17244	212.4
[M+Na]+	509.15438	217.9
[M-H]-	485.15788	216.3
[M+NH4]+	504.19898	211.3
[M+K]+	525.12832	210.5
[M+H-H2O]+	469.16242	199.1
[M+HCOO]-	531.16336	220.1
[M+CH3COO]-	545.17901	217.0
[M+Na-2H]-	507.13983	210.7
[M]+	486.16461	210.0
[M]-	486.16571	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17244

212.4

[M+Na]+

509.15438

217.9

[M-H]-

485.15788

216.3

[M+NH4]+

504.19898

211.3

[M+K]+

525.12832

210.5

[M+H-H2O]+

469.16242

199.1

[M+HCOO]-

531.16336

220.1

[M+CH3COO]-

545.17901

217.0

[M+Na-2H]-

507.13983

210.7

[M]+

486.16461

210.0

[M]-

486.16571

210.0

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

Schembl2629073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe