PubChemLite - Schembl5757958 (C24H24N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CNC(=O)N5)C

InChI

InChI=1S/C24H24N6O3/c1-3-30-21-16(23(31)29(2)19-7-5-10-25-22(19)30)12-15(13-26-21)9-11-33-20-8-4-6-18-17(20)14-27-24(32)28-18/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H2,27,28,32)

InChIKey

ONSPESVRXSUXSW-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[(2-oxo-3,4-dihydro-1H-quinazolin-5-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]+	445.19826	217.1
[M+Na]+	467.18020	225.6
[M-H]-	443.18370	217.4
[M+NH4]+	462.22480	219.6
[M+K]+	483.15414	220.4
[M+H-H2O]+	427.18824	202.8
[M+HCOO]-	489.18918	222.4
[M+CH3COO]-	503.20483	221.5
[M+Na-2H]-	465.16565	219.0
[M]+	444.19043	213.4
[M]-	444.19153	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.19826

217.1

[M+Na]+

467.18020

225.6

[M-H]-

443.18370

217.4

[M+NH4]+

462.22480

219.6

[M+K]+

483.15414

220.4

[M+H-H2O]+

427.18824

202.8

[M+HCOO]-

489.18918

222.4

[M+CH3COO]-

503.20483

221.5

[M+Na-2H]-

465.16565

219.0

[M]+

444.19043

213.4

[M]-

444.19153

213.4

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

Schembl5757958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe