PubChemLite - Schembl1762884 (C26H24N6O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=CC1=O)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C26H24N6O5/c1-30-15-18(27-14-20(30)33)22-23-21(19(37-2)13-29-22)17(12-28-23)24(34)26(36)32-10-8-31(9-11-32)25(35)16-6-4-3-5-7-16/h3-7,12-15,28H,8-11H2,1-2H3

InChIKey

GDGBVJZIBUOBAG-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(4-methyl-5-oxopyrazin-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]+	501.18810	218.1
[M+Na]+	523.17004	224.4
[M-H]-	499.17354	223.4
[M+NH4]+	518.21464	217.3
[M+K]+	539.14398	217.4
[M+H-H2O]+	483.17808	204.5
[M+HCOO]-	545.17902	226.8
[M+CH3COO]-	559.19467	223.1
[M+Na-2H]-	521.15549	215.3
[M]+	500.18027	218.0
[M]-	500.18137	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.18810

218.1

[M+Na]+

523.17004

224.4

[M-H]-

499.17354

223.4

[M+NH4]+

518.21464

217.3

[M+K]+

539.14398

217.4

[M+H-H2O]+

483.17808

204.5

[M+HCOO]-

545.17902

226.8

[M+CH3COO]-

559.19467

223.1

[M+Na-2H]-

521.15549

215.3

[M]+

500.18027

218.0

[M]-

500.18137

218.0

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

Schembl1762884

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe