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

literature stripe

Patent stripe

patents stripe