PubChemLite - Schembl12215262 (C27H21FN6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=CC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C4C(=CN=C5C6=CC=CC=N6)F

InChI

InChI=1S/C27H21FN6O2/c28-20-16-32-23(21-7-3-4-9-29-21)24-22(20)19(15-31-24)25(35)27(36)34-13-11-33(12-14-34)26-18-6-2-1-5-17(18)8-10-30-26/h1-10,15-16,31H,11-14H2

InChIKey

CAERUQBMBSDMGC-UHFFFAOYSA-N

Compound name

1-(4-fluoro-7-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-(4-isoquinolin-1-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]+	481.17828	215.4
[M+Na]+	503.16022	222.2
[M-H]-	479.16372	219.3
[M+NH4]+	498.20482	216.0
[M+K]+	519.13416	211.8
[M+H-H2O]+	463.16826	199.5
[M+HCOO]-	525.16920	222.2
[M+CH3COO]-	539.18485	219.7
[M+Na-2H]-	501.14567	215.0
[M]+	480.17045	210.8
[M]-	480.17155	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17828

215.4

[M+Na]+

503.16022

222.2

[M-H]-

479.16372

219.3

[M+NH4]+

498.20482

216.0

[M+K]+

519.13416

211.8

[M+H-H2O]+

463.16826

199.5

[M+HCOO]-

525.16920

222.2

[M+CH3COO]-

539.18485

219.7

[M+Na-2H]-

501.14567

215.0

[M]+

480.17045

210.8

[M]-

480.17155

210.8

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

Schembl12215262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe