PubChemLite - Schembl12215174 (C24H18FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=NC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C(C=CC(=C45)F)C6=NOC=N6

InChI

InChI=1S/C24H18FN7O3/c25-17-6-5-15(22-29-13-35-30-22)20-19(17)16(11-26-20)21(33)24(34)32-9-7-31(8-10-32)23-14-3-1-2-4-18(14)27-12-28-23/h1-6,11-13,26H,7-10H2

InChIKey

XRNZQTQWCHUHRR-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-(4-quinazolin-4-ylpiperazin-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]+	472.15278	207.1
[M+Na]+	494.13472	216.1
[M-H]-	470.13822	212.4
[M+NH4]+	489.17932	207.8
[M+K]+	510.10866	208.2
[M+H-H2O]+	454.14276	193.2
[M+HCOO]-	516.14370	215.5
[M+CH3COO]-	530.15935	213.1
[M+Na-2H]-	492.12017	205.4
[M]+	471.14495	206.7
[M]-	471.14605	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.15278

207.1

[M+Na]+

494.13472

216.1

[M-H]-

470.13822

212.4

[M+NH4]+

489.17932

207.8

[M+K]+

510.10866

208.2

[M+H-H2O]+

454.14276

193.2

[M+HCOO]-

516.14370

215.5

[M+CH3COO]-

530.15935

213.1

[M+Na-2H]-

492.12017

205.4

[M]+

471.14495

206.7

[M]-

471.14605

206.7

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

Schembl12215174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe