CID 55769

87896-43-3

Structural Information

Molecular Formula
C23H24N6O
SMILES
CC1CC(NC2=C(N1)C=C(C=C2)C(=O)C3=CC4=C(C=C3)NC(CC(N4)C)C#N)C#N
InChI
InChI=1S/C23H24N6O/c1-13-7-17(11-24)28-19-5-3-15(9-21(19)26-13)23(30)16-4-6-20-22(10-16)27-14(2)8-18(12-25)29-20/h3-6,9-10,13-14,17-18,26-29H,7-8H2,1-2H3
InChIKey
MXKHSGSMNMWXGP-UHFFFAOYSA-N
Compound name
7-(2-cyano-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-carbonyl)-4-methyl-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

400.20117 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20845 208.9
[M+Na]+ 423.19039 213.1
[M+NH4]+ 418.23499 207.5
[M+K]+ 439.16433 206.1
[M-H]- 399.19389 201.2
[M+Na-2H]- 421.17584 205.2
[M]+ 400.20062 206.4
[M]- 400.20172 206.4
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.