CID 3012277

11-ethyl-4-methyl-8-[2-[(1-oxo-3,4-dihydro-2h-isoquinolin-5-yl)oxy]ethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C25H25N5O3
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CCNC4=O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C25H25N5O3/c1-3-30-22-19(25(32)29-21-15(2)7-10-26-23(21)30)13-16(14-28-22)9-12-33-20-6-4-5-18-17(20)8-11-27-24(18)31/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3,(H,27,31)(H,29,32)
InChIKey
BNCWCJVHLZJXQX-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-13-[2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.19574 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.20302 215.9
[M+Na]+ 466.18496 223.8
[M-H]- 442.18846 217.2
[M+NH4]+ 461.22956 219.7
[M+K]+ 482.15890 218.9
[M+H-H2O]+ 426.19300 202.6
[M+HCOO]- 488.19394 222.2
[M+CH3COO]- 502.20959 220.7
[M+Na-2H]- 464.17041 217.5
[M]+ 443.19519 212.0
[M]- 443.19629 212.0
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.