PubChemLite - Schembl2629068 (C24H20FN7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4=NC=CN=C4)F)C(=O)C5=CC=CC=N5

InChI

InChI=1S/C24H20FN7O3/c1-14-13-31(23(34)17-4-2-3-5-27-17)8-9-32(14)24(35)22(33)15-10-29-21-19(15)16(25)11-30-20(21)18-12-26-6-7-28-18/h2-7,10-12,14,29H,8-9,13H2,1H3/t14-/m1/s1

InChIKey

XFKNKWTWKJOKAD-CQSZACIVSA-N

Compound name

1-(4-fluoro-7-pyrazin-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]+	474.16844	212.0
[M+Na]+	496.15038	219.0
[M-H]-	472.15388	214.7
[M+NH4]+	491.19498	211.0
[M+K]+	512.12432	210.0
[M+H-H2O]+	456.15842	197.1
[M+HCOO]-	518.15936	218.6
[M+CH3COO]-	532.17501	216.5
[M+Na-2H]-	494.13583	210.0
[M]+	473.16061	208.6
[M]-	473.16171	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.16844

212.0

[M+Na]+

496.15038

219.0

[M-H]-

472.15388

214.7

[M+NH4]+

491.19498

211.0

[M+K]+

512.12432

210.0

[M+H-H2O]+

456.15842

197.1

[M+HCOO]-

518.15936

218.6

[M+CH3COO]-

532.17501

216.5

[M+Na-2H]-

494.13583

210.0

[M]+

473.16061

208.6

[M]-

473.16171

208.6

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

Schembl2629068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe