PubChemLite - Bilr-402 (C25H23N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23N5O2/c1-3-30-23-19(25(31)29(2)21-9-6-12-27-24(21)30)15-17(16-28-23)11-14-32-22-10-13-26-20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3

InChIKey

CXLYMYOLZVDOON-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-(2-quinolin-4-yloxyethyl)-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]+	426.19246	211.6
[M+Na]+	448.17440	221.5
[M-H]-	424.17790	215.6
[M+NH4]+	443.21900	217.4
[M+K]+	464.14834	216.9
[M+H-H2O]+	408.18244	197.7
[M+HCOO]-	470.18338	223.0
[M+CH3COO]-	484.19903	218.4
[M+Na-2H]-	446.15985	216.2
[M]+	425.18463	212.2
[M]-	425.18573	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.19246

211.6

[M+Na]+

448.17440

221.5

[M-H]-

424.17790

215.6

[M+NH4]+

443.21900

217.4

[M+K]+

464.14834

216.9

[M+H-H2O]+

408.18244

197.7

[M+HCOO]-

470.18338

223.0

[M+CH3COO]-

484.19903

218.4

[M+Na-2H]-

446.15985

216.2

[M]+

425.18463

212.2

[M]-

425.18573

212.2

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

Bilr-402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe