PubChemLite - Schembl6442425 (C30H24FN5O4)

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)CC6=CC=CC=C6

InChI

InChI=1S/C30H24FN5O4/c31-23-12-11-21(28-33-24(34-40-28)17-19-7-3-1-4-8-19)26-25(23)22(18-32-26)27(37)30(39)36-15-13-35(14-16-36)29(38)20-9-5-2-6-10-20/h1-12,18,32H,13-17H2

InChIKey

ORCYJISYVKDLRR-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-fluoro-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]+	538.18848	223.4
[M+Na]+	560.17042	228.2
[M-H]-	536.17392	232.3
[M+NH4]+	555.21502	222.3
[M+K]+	576.14436	221.5
[M+H-H2O]+	520.17846	209.4
[M+HCOO]-	582.17940	232.0
[M+CH3COO]-	596.19505	228.1
[M+Na-2H]-	558.15587	217.2
[M]+	537.18065	221.2
[M]-	537.18175	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.18848

223.4

[M+Na]+

560.17042

228.2

[M-H]-

536.17392

232.3

[M+NH4]+

555.21502

222.3

[M+K]+

576.14436

221.5

[M+H-H2O]+

520.17846

209.4

[M+HCOO]-

582.17940

232.0

[M+CH3COO]-

596.19505

228.1

[M+Na-2H]-

558.15587

217.2

[M]+

537.18065

221.2

[M]-

537.18175

221.2

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

Schembl6442425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe