CID 15955482

Chembl199423

Structural Information

Molecular Formula
C22H28BrN5O3
SMILES
CCCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C(=N2)Br)COCC3=CC=CC=C3
InChI
InChI=1S/C22H28BrN5O3/c1-2-3-4-5-6-10-13-24-22-26-19(29)17-18(20(30)27-22)28(21(23)25-17)15-31-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3,(H2,24,26,27,29,30)
InChIKey
KVHZGIUJMFNFLN-UHFFFAOYSA-N
Compound name
2-bromo-6-(octylamino)-1-(phenylmethoxymethyl)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.13754 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.14482 203.5
[M+Na]+ 512.12676 213.3
[M-H]- 488.13026 209.0
[M+NH4]+ 507.17136 211.7
[M+K]+ 528.10070 203.9
[M+H-H2O]+ 472.13480 197.8
[M+HCOO]- 534.13574 219.6
[M+CH3COO]- 548.15139 232.4
[M+Na-2H]- 510.11221 206.2
[M]+ 489.13699 224.2
[M]- 489.13809 224.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.