CID 3076749

13h-benzo(i)pyrido(2,3-b)(1,4)benzodiazepine, 13-butyl-7-(3-pyridinyl)-

Structural Information

Molecular Formula
C25H22N4
SMILES
CCCCN1C2=C(C=CC3=CC=CC=C32)C(=NC4=C1N=CC=C4)C5=CN=CC=C5
InChI
InChI=1S/C25H22N4/c1-2-3-16-29-24-20-10-5-4-8-18(20)12-13-21(24)23(19-9-6-14-26-17-19)28-22-11-7-15-27-25(22)29/h4-15,17H,2-3,16H2,1H3
InChIKey
WPRDZWQOBDMZHS-UHFFFAOYSA-N
Compound name
2-butyl-10-pyridin-3-yl-2,4,9-triazatetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),3(8),4,6,9,12,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.18445 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.19173 197.8
[M+Na]+ 401.17367 214.8
[M+NH4]+ 396.21827 205.8
[M+K]+ 417.14761 204.6
[M-H]- 377.17717 203.0
[M+Na-2H]- 399.15912 206.3
[M]+ 378.18390 202.2
[M]- 378.18500 202.2
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.