PubChemLite - Schembl2629187 (C23H20FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)N)F

InChI

InChI=1S/C23H20FN7O3/c24-16-13-27-21(31-7-6-17(25)28-31)19-18(16)15(12-26-19)20(32)23(34)30-10-8-29(9-11-30)22(33)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H2,25,28)

InChIKey

GCZUYHMLYFVJHN-UHFFFAOYSA-N

Compound name

1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-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]+	462.16844	204.6
[M+Na]+	484.15038	210.9
[M-H]-	460.15388	209.3
[M+NH4]+	479.19498	207.1
[M+K]+	500.12432	203.5
[M+H-H2O]+	444.15842	191.8
[M+HCOO]-	506.15936	214.8
[M+CH3COO]-	520.17501	210.3
[M+Na-2H]-	482.13583	200.3
[M]+	461.16061	200.4
[M]-	461.16171	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16844

204.6

[M+Na]+

484.15038

210.9

[M-H]-

460.15388

209.3

[M+NH4]+

479.19498

207.1

[M+K]+

500.12432

203.5

[M+H-H2O]+

444.15842

191.8

[M+HCOO]-

506.15936

214.8

[M+CH3COO]-

520.17501

210.3

[M+Na-2H]-

482.13583

200.3

[M]+

461.16061

200.4

[M]-

461.16171

200.4

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

Schembl2629187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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