CID 3041800

58536-14-4

Structural Information

Molecular Formula
C33H30N6
SMILES
C1C(NC2=C(C=C(C=C2)CC3=CC4=C(C=C3)NC(CC(N4)C5=CC=CC=C5)C#N)NC1C6=CC=CC=C6)C#N
InChI
InChI=1S/C33H30N6/c34-20-26-18-30(24-7-3-1-4-8-24)38-32-16-22(11-13-28(32)36-26)15-23-12-14-29-33(17-23)39-31(19-27(21-35)37-29)25-9-5-2-6-10-25/h1-14,16-17,26-27,30-31,36-39H,15,18-19H2
InChIKey
GFXSNWWMGIBNNT-UHFFFAOYSA-N
Compound name
7-[(2-cyano-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)methyl]-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

510.2532 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.26048 217.4
[M+Na]+ 533.24242 225.5
[M-H]- 509.24592 218.0
[M+NH4]+ 528.28702 217.0
[M+K]+ 549.21636 215.5
[M+H-H2O]+ 493.25046 201.1
[M+HCOO]- 555.25140 216.7
[M+CH3COO]- 569.26705 216.5
[M+Na-2H]- 531.22787 213.6
[M]+ 510.25265 202.0
[M]- 510.25375 202.0
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.