PubChemLite - Schembl832828 (C25H20FN5O)

Structural Information

Molecular Formula

SMILES

C1CC2=NC3=C(N2C1)C=CC(=C3)NC(=O)C4=CC5=C(N4CC6=CC=NC=C6)C=CC(=C5)F

InChI

InChI=1S/C25H20FN5O/c26-18-3-5-21-17(12-18)13-23(31(21)15-16-7-9-27-10-8-16)25(32)28-19-4-6-22-20(14-19)29-24-2-1-11-30(22)24/h3-10,12-14H,1-2,11,15H2,(H,28,32)

InChIKey

GBRKESHSZHLQFC-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)-5-fluoro-1-(pyridin-4-ylmethyl)indole-2-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]+	426.17248	197.3
[M+Na]+	448.15442	207.8
[M-H]-	424.15792	205.9
[M+NH4]+	443.19902	209.7
[M+K]+	464.12836	199.6
[M+H-H2O]+	408.16246	186.2
[M+HCOO]-	470.16340	216.1
[M+CH3COO]-	484.17905	206.9
[M+Na-2H]-	446.13987	197.0
[M]+	425.16465	200.5
[M]-	425.16575	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.17248

197.3

[M+Na]+

448.15442

207.8

[M-H]-

424.15792

205.9

[M+NH4]+

443.19902

209.7

[M+K]+

464.12836

199.6

[M+H-H2O]+

408.16246

186.2

[M+HCOO]-

470.16340

216.1

[M+CH3COO]-

484.17905

206.9

[M+Na-2H]-

446.13987

197.0

[M]+

425.16465

200.5

[M]-

425.16575

200.5

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

Schembl832828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe