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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.