PubChemLite - Schembl4106729 (C23H18FN9O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=NC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C4C(=CN=C5N6C=CN=N6)F

InChI

InChI=1S/C23H18FN9O2/c24-16-12-26-22(33-6-5-29-30-33)19-18(16)15(11-25-19)20(34)23(35)32-9-7-31(8-10-32)21-14-3-1-2-4-17(14)27-13-28-21/h1-6,11-13,25H,7-10H2

InChIKey

JCDZUXYTPWAFEZ-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-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]+	472.16402	207.6
[M+Na]+	494.14596	216.8
[M-H]-	470.14946	210.3
[M+NH4]+	489.19056	207.1
[M+K]+	510.11990	206.7
[M+H-H2O]+	454.15400	192.9
[M+HCOO]-	516.15494	214.3
[M+CH3COO]-	530.17059	212.5
[M+Na-2H]-	492.13141	206.5
[M]+	471.15619	206.0
[M]-	471.15729	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16402

207.6

[M+Na]+

494.14596

216.8

[M-H]-

470.14946

210.3

[M+NH4]+

489.19056

207.1

[M+K]+

510.11990

206.7

[M+H-H2O]+

454.15400

192.9

[M+HCOO]-

516.15494

214.3

[M+CH3COO]-

530.17059

212.5

[M+Na-2H]-

492.13141

206.5

[M]+

471.15619

206.0

[M]-

471.15729

206.0

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

Schembl4106729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe