PubChemLite - Schembl7317822 (C27H24N4O3)

Structural Information

Molecular Formula

SMILES

CN(C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)COC3=CC4=C(C=C3)N=C5NC(=O)C(=C)N5C4

InChI

InChI=1S/C27H24N4O3/c1-18-26(33)29-27-28-23-14-13-22(15-21(23)16-31(18)27)34-17-24(32)30(2)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,25H,1,16-17H2,2H3,(H,28,29,33)

InChIKey

DJUAOUSQELJJMV-UHFFFAOYSA-N

Compound name

N-benzhydryl-N-methyl-2-[(3-methylidene-2-oxo-1,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]acetamide

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]+	453.19212	208.5
[M+Na]+	475.17406	214.5
[M-H]-	451.17756	216.1
[M+NH4]+	470.21866	215.3
[M+K]+	491.14800	207.7
[M+H-H2O]+	435.18210	196.2
[M+HCOO]-	497.18304	224.4
[M+CH3COO]-	511.19869	215.8
[M+Na-2H]-	473.15951	209.8
[M]+	452.18429	209.8
[M]-	452.18539	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19212

208.5

[M+Na]+

475.17406

214.5

[M-H]-

451.17756

216.1

[M+NH4]+

470.21866

215.3

[M+K]+

491.14800

207.7

[M+H-H2O]+

435.18210

196.2

[M+HCOO]-

497.18304

224.4

[M+CH3COO]-

511.19869

215.8

[M+Na-2H]-

473.15951

209.8

[M]+

452.18429

209.8

[M]-

452.18539

209.8

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

Schembl7317822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe