CID 3071398

1h-1,5-benzodiazepine-2-carbonitrile, 7,7'-bis(2,3,4,5-tetrahydro-4-phenyl-

Structural Information

Molecular Formula
C32H28N6
SMILES
C1C(NC2=C(C=C(C=C2)C3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N
InChI
InChI=1S/C32H28N6/c33-19-25-17-29(21-7-3-1-4-8-21)37-31-15-23(11-13-27(31)35-25)24-12-14-28-32(16-24)38-30(18-26(20-34)36-28)22-9-5-2-6-10-22/h1-16,25-26,29-30,35-38H,17-18H2
InChIKey
ZWGMNHZTXJZGDK-UHFFFAOYSA-N
Compound name
7-(2-cyano-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)-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

496.23755 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.24483 233.2
[M+Na]+ 519.22677 239.2
[M+NH4]+ 514.27137 232.4
[M+K]+ 535.20071 229.7
[M-H]- 495.23027 228.1
[M+Na-2H]- 517.21222 231.0
[M]+ 496.23700 231.9
[M]- 496.23810 231.9
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.