CID 5279598

9h-bis[1,2,4]triazolo[3,4-d:4',3'-a][1,5]benzodiazepine, 6,12-dibenzyl-

Structural Information

Molecular Formula
C25H20N6
SMILES
C1C2=NN=C(N2C3=CC=CC=C3N4C1=NN=C4CC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C25H20N6/c1-3-9-18(10-4-1)15-22-26-28-24-17-25-29-27-23(16-19-11-5-2-6-12-19)31(25)21-14-8-7-13-20(21)30(22)24/h1-14H,15-17H2
InChIKey
ZRUVUBMFHYFSMF-UHFFFAOYSA-N
Compound name
3,11-dibenzyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.17496 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18224 201.1
[M+Na]+ 427.16418 212.7
[M-H]- 403.16768 208.6
[M+NH4]+ 422.20878 209.7
[M+K]+ 443.13812 205.5
[M+H-H2O]+ 387.17222 187.5
[M+HCOO]- 449.17316 216.5
[M+CH3COO]- 463.18881 209.5
[M+Na-2H]- 425.14963 204.0
[M]+ 404.17441 201.9
[M]- 404.17551 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.