PubChemLite - Schembl2629025 (C22H20N8O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC(=N3)C4=NNN=N4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C22H20N8O3/c1-13-12-29(21(32)14-5-3-2-4-6-14)9-10-30(13)22(33)18(31)16-11-23-19-15(16)7-8-17(24-19)20-25-27-28-26-20/h2-8,11,13H,9-10,12H2,1H3,(H,23,24)(H,25,26,27,28)/t13-/m1/s1

InChIKey

PUVZCBFODJNOBD-CYBMUJFWSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[6-(2H-tetrazol-5-yl)-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]+	445.17311	201.9
[M+Na]+	467.15505	208.2
[M-H]-	443.15855	204.5
[M+NH4]+	462.19965	202.1
[M+K]+	483.12899	200.3
[M+H-H2O]+	427.16309	189.3
[M+HCOO]-	489.16403	208.8
[M+CH3COO]-	503.17968	206.8
[M+Na-2H]-	465.14050	198.6
[M]+	444.16528	198.5
[M]-	444.16638	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.17311

201.9

[M+Na]+

467.15505

208.2

[M-H]-

443.15855

204.5

[M+NH4]+

462.19965

202.1

[M+K]+

483.12899

200.3

[M+H-H2O]+

427.16309

189.3

[M+HCOO]-

489.16403

208.8

[M+CH3COO]-

503.17968

206.8

[M+Na-2H]-

465.14050

198.6

[M]+

444.16528

198.5

[M]-

444.16638

198.5

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

Schembl2629025

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe