CID 3012383

11-ethyl-5-methyl-8-[2-[2-methyl-4-(4-pyridyl)phenoxy]ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C28H27N5O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC=NC=C5)C)C
InChI
InChI=1S/C28H27N5O2/c1-4-33-26-23(28(34)32(3)24-6-5-12-30-27(24)33)17-20(18-31-26)11-15-35-25-8-7-22(16-19(25)2)21-9-13-29-14-10-21/h5-10,12-14,16-18H,4,11,15H2,1-3H3
InChIKey
UCXYYEDAYMHIOR-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridin-4-ylphenoxy)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

0
References

0
Patents

465.21646 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.22374 225.2
[M+Na]+ 488.20568 234.4
[M-H]- 464.20918 231.2
[M+NH4]+ 483.25028 228.4
[M+K]+ 504.17962 229.8
[M+H-H2O]+ 448.21372 210.2
[M+HCOO]- 510.21466 236.8
[M+CH3COO]- 524.23031 231.2
[M+Na-2H]- 486.19113 226.9
[M]+ 465.21591 225.7
[M]- 465.21701 225.7
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.