PubChemLite - 3-[2-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1h-indole-7-carboxamide (C23H21FN4O4)

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=C4

InChI

InChI=1S/C23H21FN4O4/c1-13-12-27(22(31)14-5-3-2-4-6-14)9-10-28(13)23(32)20(29)16-11-26-19-15(21(25)30)7-8-17(24)18(16)19/h2-8,11,13,26H,9-10,12H2,1H3,(H2,25,30)/t13-/m1/s1

InChIKey

UOJRJWHMPXSUHY-CYBMUJFWSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-4-fluoro-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]+	437.16198	201.8
[M+Na]+	459.14392	207.2
[M-H]-	435.14742	205.9
[M+NH4]+	454.18852	207.9
[M+K]+	475.11786	201.4
[M+H-H2O]+	419.15196	190.7
[M+HCOO]-	481.15290	213.3
[M+CH3COO]-	495.16855	230.3
[M+Na-2H]-	457.12937	197.1
[M]+	436.15415	197.6
[M]-	436.15525	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.16198

201.8

[M+Na]+

459.14392

207.2

[M-H]-

435.14742

205.9

[M+NH4]+

454.18852

207.9

[M+K]+

475.11786

201.4

[M+H-H2O]+

419.15196

190.7

[M+HCOO]-

481.15290

213.3

[M+CH3COO]-

495.16855

230.3

[M+Na-2H]-

457.12937

197.1

[M]+

436.15415

197.6

[M]-

436.15525

197.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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