PubChemLite - Schembl1763266 (C26H24N6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=C(C=C4)N)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H24N6O3/c1-16-15-31(25(34)17-5-3-2-4-6-17)11-12-32(16)26(35)24(33)20-14-30-23-19(20)9-10-28-22(23)18-7-8-21(27)29-13-18/h2-10,13-14,16,30H,11-12,15H2,1H3,(H2,27,29)/t16-/m1/s1

InChIKey

VZJGDCFOQPDIGV-MRXNPFEDSA-N

Compound name

1-[7-(6-aminopyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-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]+	469.19826	212.0
[M+Na]+	491.18020	217.2
[M-H]-	467.18370	217.8
[M+NH4]+	486.22480	213.5
[M+K]+	507.15414	209.3
[M+H-H2O]+	451.18824	198.9
[M+HCOO]-	513.18918	222.3
[M+CH3COO]-	527.20483	217.2
[M+Na-2H]-	489.16565	209.8
[M]+	468.19043	207.9
[M]-	468.19153	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.19826

212.0

[M+Na]+

491.18020

217.2

[M-H]-

467.18370

217.8

[M+NH4]+

486.22480

213.5

[M+K]+

507.15414

209.3

[M+H-H2O]+

451.18824

198.9

[M+HCOO]-

513.18918

222.3

[M+CH3COO]-

527.20483

217.2

[M+Na-2H]-

489.16565

209.8

[M]+

468.19043

207.9

[M]-

468.19153

207.9

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

Schembl1763266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe