CID 470734

Bdbm2085

Structural Information

Molecular Formula
C23H24N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=C(C=C4)C)C
InChI
InChI=1S/C23H24N4O/c1-4-27-21-19(23(28)26(3)20-6-5-13-24-22(20)27)14-18(15-25-21)12-11-17-9-7-16(2)8-10-17/h5-10,13-15H,4,11-12H2,1-3H3
InChIKey
BQBWWNAFFFKTGK-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

372.195 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.20228 197.0
[M+Na]+ 395.18422 206.6
[M-H]- 371.18772 201.6
[M+NH4]+ 390.22882 205.8
[M+K]+ 411.15816 202.9
[M+H-H2O]+ 355.19226 185.1
[M+HCOO]- 417.19320 210.8
[M+CH3COO]- 431.20885 205.4
[M+Na-2H]- 393.16967 200.1
[M]+ 372.19445 196.9
[M]- 372.19555 196.9
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.