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 198.6
[M+Na]+ 401.17367 208.0
[M-H]- 377.17717 203.5
[M+NH4]+ 396.21827 207.4
[M+K]+ 417.14761 202.2
[M+H-H2O]+ 361.18171 186.2
[M+HCOO]- 423.18265 212.4
[M+CH3COO]- 437.19830 206.5
[M+Na-2H]- 399.15912 205.7
[M]+ 378.18390 197.5
[M]- 378.18500 197.5
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.