PubChemLite - Schembl6445546 (C31H24FN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CN=CN5C(=O)C6=CC=CC=C6

InChI

InChI=1S/C31H24FN5O4/c32-24-12-11-22(25-18-33-19-37(25)30(40)21-9-5-2-6-10-21)27-26(24)23(17-34-27)28(38)31(41)36-15-13-35(14-16-36)29(39)20-7-3-1-4-8-20/h1-12,17-19,34H,13-16H2

InChIKey

UDKUFUCDPLOXGO-UHFFFAOYSA-N

Compound name

1-[7-(3-benzoylimidazol-4-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-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]+	550.18848	225.3
[M+Na]+	572.17042	229.1
[M-H]-	548.17392	233.6
[M+NH4]+	567.21502	224.8
[M+K]+	588.14436	221.6
[M+H-H2O]+	532.17846	211.3
[M+HCOO]-	594.17940	233.7
[M+CH3COO]-	608.19505	229.4
[M+Na-2H]-	570.15587	218.1
[M]+	549.18065	221.6
[M]-	549.18175	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.18848

225.3

[M+Na]+

572.17042

229.1

[M-H]-

548.17392

233.6

[M+NH4]+

567.21502

224.8

[M+K]+

588.14436

221.6

[M+H-H2O]+

532.17846

211.3

[M+HCOO]-

594.17940

233.7

[M+CH3COO]-

608.19505

229.4

[M+Na-2H]-

570.15587

218.1

[M]+

549.18065

221.6

[M]-

549.18175

221.6

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

Schembl6445546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe