PubChemLite - Schembl1763366 (C26H24N6O5)

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=C(N=C5)OC

InChI

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

InChIKey

XFTBOVGEWICLCI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-methoxypyrimidin-5-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	216.9
[M+Na]+	523.17004	221.9
[M-H]-	499.17354	221.7
[M+NH4]+	518.21464	215.7
[M+K]+	539.14398	215.5
[M+H-H2O]+	483.17808	202.8
[M+HCOO]-	545.17902	225.4
[M+CH3COO]-	559.19467	221.5
[M+Na-2H]-	521.15549	214.9
[M]+	500.18027	216.9
[M]-	500.18137	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.18810

216.9

[M+Na]+

523.17004

221.9

[M-H]-

499.17354

221.7

[M+NH4]+

518.21464

215.7

[M+K]+

539.14398

215.5

[M+H-H2O]+

483.17808

202.8

[M+HCOO]-

545.17902

225.4

[M+CH3COO]-

559.19467

221.5

[M+Na-2H]-

521.15549

214.9

[M]+

500.18027

216.9

[M]-

500.18137

216.9

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

Schembl1763366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe