CID 3012270

11-ethyl-4-methyl-8-[2-(1-oxoisoindolin-4-yl)oxyethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C24H23N5O3
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CNC4=O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C24H23N5O3/c1-3-29-21-17(24(31)28-20-14(2)7-9-25-22(20)29)11-15(12-26-21)8-10-32-19-6-4-5-16-18(19)13-27-23(16)30/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,27,30)(H,28,31)
InChIKey
YSBPREMNRYVVSY-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-13-[2-[(1-oxo-2,3-dihydroisoindol-4-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

429.18008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.18736 210.7
[M+Na]+ 452.16930 219.9
[M-H]- 428.17280 213.3
[M+NH4]+ 447.21390 217.1
[M+K]+ 468.14324 214.7
[M+H-H2O]+ 412.17734 198.7
[M+HCOO]- 474.17828 219.7
[M+CH3COO]- 488.19393 216.9
[M+Na-2H]- 450.15475 210.6
[M]+ 429.17953 208.8
[M]- 429.18063 208.8
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.