PubChemLite - Bms-378806 (C22H22N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1

InChIKey

OKGPFTLYBPQBIX-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]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]+	407.17138	196.4
[M+Na]+	429.15332	202.2
[M-H]-	405.15682	200.6
[M+NH4]+	424.19792	202.7
[M+K]+	445.12726	196.7
[M+H-H2O]+	389.16136	185.1
[M+HCOO]-	451.16230	208.2
[M+CH3COO]-	465.17795	203.6
[M+Na-2H]-	427.13877	194.5
[M]+	406.16355	195.5
[M]-	406.16465	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.17138

196.4

[M+Na]+

429.15332

202.2

[M-H]-

405.15682

200.6

[M+NH4]+

424.19792

202.7

[M+K]+

445.12726

196.7

[M+H-H2O]+

389.16136

185.1

[M+HCOO]-

451.16230

208.2

[M+CH3COO]-

465.17795

203.6

[M+Na-2H]-

427.13877

194.5

[M]+

406.16355

195.5

[M]-

406.16465

195.5

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

Bms-378806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe