5,11-diethyl-8-[2-[(2-oxo-3,4-dihydro-1h-quinazolin-5-yl)oxy]ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one (C25H26N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(N=CC=C2)N(C3=C(C1=O)C=C(C=N3)CCOC4=CC=CC5=C4CNC(=O)N5)CC

InChI

InChI=1S/C25H26N6O3/c1-3-30-20-8-6-11-26-23(20)31(4-2)22-17(24(30)32)13-16(14-27-22)10-12-34-21-9-5-7-19-18(21)15-28-25(33)29-19/h5-9,11,13-14H,3-4,10,12,15H2,1-2H3,(H2,28,29,33)

InChIKey

CZDDRNNXZYKJIT-UHFFFAOYSA-N

Compound name

2,9-diethyl-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]+	459.213906	220.9
[M+Na]+	481.195848	229.0
[M-H]-	457.199354	221.0
[M+NH4]+	476.240453	222.9
[M+K]+	497.169788	223.6
[M+H-H2O]+	441.203890	206.4
[M+HCOO]-	503.204831	225.9
[M+CH3COO]-	517.220481	224.9
[M+Na-2H]-	479.181296	222.4
[M]+	458.20608142	217.4
[M]-	458.20717858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.213906

220.9

[M+Na]+

481.195848

229.0

[M-H]-

457.199354

221.0

[M+NH4]+

476.240453

222.9

[M+K]+

497.169788

223.6

[M+H-H2O]+

441.203890

206.4

[M+HCOO]-

503.204831

225.9

[M+CH3COO]-

517.220481

224.9

[M+Na-2H]-

479.181296

222.4

[M]+

458.20608142

217.4

[M]-

458.20717858

217.4

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

5,11-diethyl-8-[2-[(2-oxo-3,4-dihydro-1h-quinazolin-5-yl)oxy]ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe