PubChemLite - Chembl2332324 (C22H20FN5O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=C(C2=C1NC=C2C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)F

InChI

InChI=1S/C22H20FN5O4/c1-24-20(30)18-17-16(15(23)12-26-18)14(11-25-17)19(29)22(32)28-9-7-27(8-10-28)21(31)13-5-3-2-4-6-13/h2-6,11-12,25H,7-10H2,1H3,(H,24,30)

InChIKey

WZSGGXYLZMXILD-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

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]+	438.15721	200.2
[M+Na]+	460.13915	205.2
[M-H]-	436.14265	203.3
[M+NH4]+	455.18375	204.8
[M+K]+	476.11309	199.5
[M+H-H2O]+	420.14719	188.2
[M+HCOO]-	482.14813	211.3
[M+CH3COO]-	496.16378	228.6
[M+Na-2H]-	458.12460	197.9
[M]+	437.14938	196.6
[M]-	437.15048	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15721

200.2

[M+Na]+

460.13915

205.2

[M-H]-

436.14265

203.3

[M+NH4]+

455.18375

204.8

[M+K]+

476.11309

199.5

[M+H-H2O]+

420.14719

188.2

[M+HCOO]-

482.14813

211.3

[M+CH3COO]-

496.16378

228.6

[M+Na-2H]-

458.12460

197.9

[M]+

437.14938

196.6

[M]-

437.15048

196.6

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

Chembl2332324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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