PubChemLite - Schembl1763528 (C25H22N6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C4=CN=CN=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H22N6O3/c1-16-14-30(24(33)17-5-3-2-4-6-17)9-10-31(16)25(34)23(32)20-13-29-21-19(7-8-28-22(20)21)18-11-26-15-27-12-18/h2-8,11-13,15-16,29H,9-10,14H2,1H3/t16-/m1/s1

InChIKey

FVUIQVPDBGFGLM-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-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]+	455.18260	208.3
[M+Na]+	477.16454	213.8
[M-H]-	453.16804	212.8
[M+NH4]+	472.20914	209.1
[M+K]+	493.13848	205.7
[M+H-H2O]+	437.17258	194.3
[M+HCOO]-	499.17352	217.0
[M+CH3COO]-	513.18917	213.4
[M+Na-2H]-	475.14999	207.0
[M]+	454.17477	205.1
[M]-	454.17587	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.18260

208.3

[M+Na]+

477.16454

213.8

[M-H]-

453.16804

212.8

[M+NH4]+

472.20914

209.1

[M+K]+

493.13848

205.7

[M+H-H2O]+

437.17258

194.3

[M+HCOO]-

499.17352

217.0

[M+CH3COO]-

513.18917

213.4

[M+Na-2H]-

475.14999

207.0

[M]+

454.17477

205.1

[M]-

454.17587

205.1

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

Schembl1763528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe