PubChemLite - Schembl1763586 (C28H23N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CC5=CC=CC=C5O4)C(=O)C6=CC=CC=N6

InChI

InChI=1S/C28H23N5O4/c1-17-16-32(27(35)21-7-4-5-10-29-21)12-13-33(17)28(36)26(34)20-15-31-24-19(20)9-11-30-25(24)23-14-18-6-2-3-8-22(18)37-23/h2-11,14-15,17,31H,12-13,16H2,1H3/t17-/m1/s1

InChIKey

MNSLMXXEMLZBLU-QGZVFWFLSA-N

Compound name

1-[7-(1-benzofuran-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-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]+	494.18230	215.0
[M+Na]+	516.16424	221.7
[M-H]-	492.16774	223.6
[M+NH4]+	511.20884	217.3
[M+K]+	532.13818	215.5
[M+H-H2O]+	476.17228	202.9
[M+HCOO]-	538.17322	225.1
[M+CH3COO]-	552.18887	221.2
[M+Na-2H]-	514.14969	211.6
[M]+	493.17447	215.7
[M]-	493.17557	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18230

215.0

[M+Na]+

516.16424

221.7

[M-H]-

492.16774

223.6

[M+NH4]+

511.20884

217.3

[M+K]+

532.13818

215.5

[M+H-H2O]+

476.17228

202.9

[M+HCOO]-

538.17322

225.1

[M+CH3COO]-

552.18887

221.2

[M+Na-2H]-

514.14969

211.6

[M]+

493.17447

215.7

[M]-

493.17557

215.7

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

Schembl1763586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe