PubChemLite - Bilr-516 (C25H23N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC(=O)NC5=CC=CC=C54)C

InChI

InChI=1S/C25H23N5O3/c1-3-30-23-18(25(32)29(2)20-9-6-11-26-24(20)30)13-16(15-27-23)10-12-33-21-14-22(31)28-19-8-5-4-7-17(19)21/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,28,31)

InChIKey

WCFTUUJKTGUEQR-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[(2-oxo-1H-quinolin-4-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	442.18736	212.8
[M+Na]+	464.16930	227.9
[M+NH4]+	459.21390	217.5
[M+K]+	480.14324	220.2
[M-H]-	440.17280	215.2
[M+Na-2H]-	462.15475	217.3
[M]+	441.17953	215.8
[M]-	441.18063	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18736

212.8

[M+Na]+

464.16930

227.9

[M+NH4]+

459.21390

217.5

[M+K]+

480.14324

220.2

[M-H]-

440.17280

215.2

[M+Na-2H]-

462.15475

217.3

[M]+

441.17953

215.8

[M]-

441.18063

215.8

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

Bilr-516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe