CID 55766

87896-40-0

Structural Information

Molecular Formula
C33H28N6O
SMILES
C1C(NC2=C(C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N
InChI
InChI=1S/C33H28N6O/c34-19-25-17-29(21-7-3-1-4-8-21)38-31-15-23(11-13-27(31)36-25)33(40)24-12-14-28-32(16-24)39-30(18-26(20-35)37-28)22-9-5-2-6-10-22/h1-16,25-26,29-30,36-39H,17-18H2
InChIKey
DLDMTAZQYNDEHN-UHFFFAOYSA-N
Compound name
7-(2-cyano-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carbonyl)-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2325 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23978 235.6
[M+Na]+ 547.22172 241.1
[M+NH4]+ 542.26632 234.3
[M+K]+ 563.19566 232.1
[M-H]- 523.22522 230.1
[M+Na-2H]- 545.20717 232.9
[M]+ 524.23195 234.0
[M]- 524.23305 234.0
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.