PubChemLite - Schembl2629061 (C26H23N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC=CC(=O)N4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H23N5O4/c1-16-15-30(25(34)17-6-3-2-4-7-17)12-13-31(16)26(35)24(33)19-14-28-22-18(19)10-11-27-23(22)20-8-5-9-21(32)29-20/h2-11,14,16,28H,12-13,15H2,1H3,(H,29,32)/t16-/m1/s1

InChIKey

VCOKSLYDBRMKEG-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(6-oxo-1H-pyridin-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]+	470.18230	211.3
[M+Na]+	492.16424	216.8
[M-H]-	468.16774	216.2
[M+NH4]+	487.20884	212.3
[M+K]+	508.13818	208.6
[M+H-H2O]+	452.17228	198.4
[M+HCOO]-	514.17322	219.9
[M+CH3COO]-	528.18887	216.3
[M+Na-2H]-	490.14969	208.6
[M]+	469.17447	207.4
[M]-	469.17557	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18230

211.3

[M+Na]+

492.16424

216.8

[M-H]-

468.16774

216.2

[M+NH4]+

487.20884

212.3

[M+K]+

508.13818

208.6

[M+H-H2O]+

452.17228

198.4

[M+HCOO]-

514.17322

219.9

[M+CH3COO]-

528.18887

216.3

[M+Na-2H]-

490.14969

208.6

[M]+

469.17447

207.4

[M]-

469.17557

207.4

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

Schembl2629061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe