CID 470726

Bdbm2077

Structural Information

Molecular Formula
C23H24N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCCC4=CC=CC=C4)C
InChI
InChI=1S/C23H24N4O/c1-3-27-21-19(23(28)26(2)20-13-8-14-24-22(20)27)15-18(16-25-21)12-7-11-17-9-5-4-6-10-17/h4-6,8-10,13-16H,3,7,11-12H2,1-2H3
InChIKey
WGAFGKJZQIVWFL-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-(3-phenylpropyl)-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

4
Patents

372.195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.20228 196.2
[M+Na]+ 395.18422 204.9
[M-H]- 371.18772 200.4
[M+NH4]+ 390.22882 204.7
[M+K]+ 411.15816 201.1
[M+H-H2O]+ 355.19226 184.1
[M+HCOO]- 417.19320 210.0
[M+CH3COO]- 431.20885 204.3
[M+Na-2H]- 393.16967 200.1
[M]+ 372.19445 195.6
[M]- 372.19555 195.6
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