PubChemLite - Schembl642829 (C26H23N3O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C(=O)C)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

InChI

InChI=1S/C26H23N3O4/c1-3-33-22-14-13-18(16(2)30)15-20(22)25(31)29-24-26(32)27-21-12-8-7-11-19(21)23(28-24)17-9-5-4-6-10-17/h4-15,24H,3H2,1-2H3,(H,27,32)(H,29,31)

InChIKey

BLJWDUFFAZWHSO-UHFFFAOYSA-N

Compound name

5-acetyl-2-ethoxy-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide

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]+	442.17613	208.8
[M+Na]+	464.15807	213.8
[M-H]-	440.16157	216.5
[M+NH4]+	459.20267	214.4
[M+K]+	480.13201	213.5
[M+H-H2O]+	424.16611	198.2
[M+HCOO]-	486.16705	224.3
[M+CH3COO]-	500.18270	215.8
[M+Na-2H]-	462.14352	209.4
[M]+	441.16830	206.4
[M]-	441.16940	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17613

208.8

[M+Na]+

464.15807

213.8

[M-H]-

440.16157

216.5

[M+NH4]+

459.20267

214.4

[M+K]+

480.13201

213.5

[M+H-H2O]+

424.16611

198.2

[M+HCOO]-

486.16705

224.3

[M+CH3COO]-

500.18270

215.8

[M+Na-2H]-

462.14352

209.4

[M]+

441.16830

206.4

[M]-

441.16940

206.4

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

Schembl642829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe