CID 15955477

Chembl200264

Structural Information

Molecular Formula

SMILES

CCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)CC3=CC=C(C=C3)OC

InChI

InChI=1S/C22H28BrN5O3/c1-3-4-5-6-7-8-13-24-22-26-19(29)17-18(20(30)27-22)28(21(23)25-17)14-15-9-11-16(31-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3,(H2,24,26,27,29,30)

InChIKey

QPWQAFDOXIQIAQ-UHFFFAOYSA-N

Compound name

2-bromo-1-[(4-methoxyphenyl)methyl]-6-(octylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 489.13754 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

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]+	490.14482	204.3
[M+Na]+	512.12676	214.7
[M-H]-	488.13026	210.1
[M+NH4]+	507.17136	212.7
[M+K]+	528.10070	205.4
[M+H-H2O]+	472.13480	198.7
[M+HCOO]-	534.13574	220.3
[M+CH3COO]-	548.15139	233.6
[M+Na-2H]-	510.11221	206.2
[M]+	489.13699	225.2
[M]-	489.13809	225.2

Literature stripe

Patent stripe