PubChemLite - 4-fluoro-3-[2-[(2r)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1h-indole-7-carboxamide (C22H20FN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C(=O)N)C(=O)C4=CC=CC=N4

InChI

InChI=1S/C22H20FN5O4/c1-12-11-27(21(31)16-4-2-3-7-25-16)8-9-28(12)22(32)19(29)14-10-26-18-13(20(24)30)5-6-15(23)17(14)18/h2-7,10,12,26H,8-9,11H2,1H3,(H2,24,30)/t12-/m1/s1

InChIKey

LATUJLYEWRMIIU-GFCCVEGCSA-N

Compound name

4-fluoro-3-[2-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]-1H-indole-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	201.4
[M+Na]+	460.13915	207.2
[M-H]-	436.14265	204.4
[M+NH4]+	455.18375	206.0
[M+K]+	476.11309	201.3
[M+H-H2O]+	420.14719	189.8
[M+HCOO]-	482.14813	211.9
[M+CH3COO]-	496.16378	230.2
[M+Na-2H]-	458.12460	197.4
[M]+	437.14938	197.4
[M]-	437.15048	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15721

201.4

[M+Na]+

460.13915

207.2

[M-H]-

436.14265

204.4

[M+NH4]+

455.18375

206.0

[M+K]+

476.11309

201.3

[M+H-H2O]+

420.14719

189.8

[M+HCOO]-

482.14813

211.9

[M+CH3COO]-

496.16378

230.2

[M+Na-2H]-

458.12460

197.4

[M]+

437.14938

197.4

[M]-

437.15048

197.4

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

4-fluoro-3-[2-[(2r)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-oxo-acetyl]-1h-indole-7-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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