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 215.6
[M+Na]+ 519.22677 224.0
[M-H]- 495.23027 216.4
[M+NH4]+ 514.27137 215.6
[M+K]+ 535.20071 214.1
[M+H-H2O]+ 479.23481 199.4
[M+HCOO]- 541.23575 215.1
[M+CH3COO]- 555.25140 215.0
[M+Na-2H]- 517.21222 212.1
[M]+ 496.23700 200.1
[M]- 496.23810 200.1
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.