CID 3012284

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

Structural Information

Molecular Formula
C25H26N6O3
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CNC(=O)N4C)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C25H26N6O3/c1-4-31-22-17(24(32)29-21-15(2)8-10-26-23(21)31)12-16(13-27-22)9-11-34-20-7-5-6-19-18(20)14-28-25(33)30(19)3/h5-8,10,12-13H,4,9,11,14H2,1-3H3,(H,28,33)(H,29,32)
InChIKey
DLBOIORDTNHJSA-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-13-[2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-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

458.20663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21391 222.9
[M+Na]+ 481.19585 231.8
[M-H]- 457.19935 223.4
[M+NH4]+ 476.24045 225.1
[M+K]+ 497.16979 226.5
[M+H-H2O]+ 441.20389 208.6
[M+HCOO]- 503.20483 227.8
[M+CH3COO]- 517.22048 227.1
[M+Na-2H]- 479.18130 223.5
[M]+ 458.20608 219.8
[M]- 458.20718 219.8
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.