PubChemLite - Bpi-9016m (C25H18F2N4O3)

Structural Information

Molecular Formula

SMILES

C1CNC2=NC=CC(=C21)OC3=C(C=C(C=C3)NC(=O)C4=CNC=C(C4=O)C5=CC=C(C=C5)F)F

InChI

InChI=1S/C25H18F2N4O3/c26-15-3-1-14(2-4-15)18-12-28-13-19(23(18)32)25(33)31-16-5-6-22(20(27)11-16)34-21-8-10-30-24-17(21)7-9-29-24/h1-6,8,10-13H,7,9H2,(H,28,32)(H,29,30)(H,31,33)

InChIKey

DGMFNZXEGKFREH-UHFFFAOYSA-N

Compound name

N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenyl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide

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]+	461.14198	206.8
[M+Na]+	483.12392	214.5
[M-H]-	459.12742	212.2
[M+NH4]+	478.16852	211.4
[M+K]+	499.09786	205.1
[M+H-H2O]+	443.13196	193.0
[M+HCOO]-	505.13290	220.4
[M+CH3COO]-	519.14855	213.3
[M+Na-2H]-	481.10937	206.4
[M]+	460.13415	202.4
[M]-	460.13525	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14198

206.8

[M+Na]+

483.12392

214.5

[M-H]-

459.12742

212.2

[M+NH4]+

478.16852

211.4

[M+K]+

499.09786

205.1

[M+H-H2O]+

443.13196

193.0

[M+HCOO]-

505.13290

220.4

[M+CH3COO]-

519.14855

213.3

[M+Na-2H]-

481.10937

206.4

[M]+

460.13415

202.4

[M]-

460.13525

202.4

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

Bpi-9016m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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