CID 460608

Schembl5988838

Structural Information

Molecular Formula
C27H24N4O2
SMILES
C1C(=O)N(C2=C(C(=O)N1CC3=CC=CC=C3)N=CN2CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C27H24N4O2/c32-24-19-29(16-21-10-4-1-5-11-21)27(33)25-26(31(24)18-23-14-8-3-9-15-23)30(20-28-25)17-22-12-6-2-7-13-22/h1-15,20H,16-19H2
InChIKey
SMZMBVRLDSUWCJ-UHFFFAOYSA-N
Compound name
3,4,7-tribenzyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

436.1899 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19718 212.7
[M+Na]+ 459.17912 219.5
[M-H]- 435.18262 221.8
[M+NH4]+ 454.22372 218.1
[M+K]+ 475.15306 214.9
[M+H-H2O]+ 419.18716 198.9
[M+HCOO]- 481.18810 227.3
[M+CH3COO]- 495.20375 219.5
[M+Na-2H]- 457.16457 211.6
[M]+ 436.18935 209.4
[M]- 436.19045 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.