PubChemLite - 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-phenyl-1,2,4-oxadiazol-5-yl)-1h-indol-3-yl]ethane-1,2-dione (C29H22FN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC(=NO5)C6=CC=CC=C6

InChI

InChI=1S/C29H22FN5O4/c30-22-12-11-20(27-32-26(33-39-27)18-7-3-1-4-8-18)24-23(22)21(17-31-24)25(36)29(38)35-15-13-34(14-16-35)28(37)19-9-5-2-6-10-19/h1-12,17,31H,13-16H2

InChIKey

KSIZOSLYVUVJKW-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-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]+	524.17288	219.4
[M+Na]+	546.15482	224.7
[M-H]-	522.15832	228.5
[M+NH4]+	541.19942	219.0
[M+K]+	562.12876	218.1
[M+H-H2O]+	506.16286	205.6
[M+HCOO]-	568.16380	228.3
[M+CH3COO]-	582.17945	224.6
[M+Na-2H]-	544.14027	213.7
[M]+	523.16505	217.0
[M]-	523.16615	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.17288

219.4

[M+Na]+

546.15482

224.7

[M-H]-

522.15832

228.5

[M+NH4]+

541.19942

219.0

[M+K]+

562.12876

218.1

[M+H-H2O]+

506.16286

205.6

[M+HCOO]-

568.16380

228.3

[M+CH3COO]-

582.17945

224.6

[M+Na-2H]-

544.14027

213.7

[M]+

523.16505

217.0

[M]-

523.16615

217.0

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-phenyl-1,2,4-oxadiazol-5-yl)-1h-indol-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe