CID 470736

Bdbm2087

Structural Information

Molecular Formula
C23H24N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=CC=C4C)C
InChI
InChI=1S/C23H24N4O/c1-4-27-21-19(23(28)26(3)20-10-7-13-24-22(20)27)14-17(15-25-21)11-12-18-9-6-5-8-16(18)2/h5-10,13-15H,4,11-12H2,1-3H3
InChIKey
JFFZDHWSXQDFFY-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(2-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

5
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

literature stripe

Patent stripe

patents stripe