CID 55765

87896-38-6

Structural Information

Molecular Formula
C32H28N6O
SMILES
C1C(NC2=C(C=C(C=C2)OC3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N
InChI
InChI=1S/C32H28N6O/c33-19-23-15-29(21-7-3-1-4-8-21)37-31-17-25(11-13-27(31)35-23)39-26-12-14-28-32(18-26)38-30(16-24(20-34)36-28)22-9-5-2-6-10-22/h1-14,17-18,23-24,29-30,35-38H,15-16H2
InChIKey
XEUWCQPDKQCPQM-UHFFFAOYSA-N
Compound name
7-[(2-cyano-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)oxy]-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

512.2325 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23978 216.5
[M+Na]+ 535.22172 224.6
[M-H]- 511.22522 217.2
[M+NH4]+ 530.26632 216.1
[M+K]+ 551.19566 215.5
[M+H-H2O]+ 495.22976 200.2
[M+HCOO]- 557.23070 216.1
[M+CH3COO]- 571.24635 215.8
[M+Na-2H]- 533.20717 213.1
[M]+ 512.23195 201.7
[M]- 512.23305 201.7
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.