CID 3012285

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

Structural Information

Molecular Formula
C25H26N6O3
SMILES
CCN1C2=C(N=CC=C2)N(C3=C(C1=O)C=C(C=N3)CCOC4=CC=CC5=C4CNC(=O)N5)CC
InChI
InChI=1S/C25H26N6O3/c1-3-30-20-8-6-11-26-23(20)31(4-2)22-17(24(30)32)13-16(14-27-22)10-12-34-21-9-5-7-19-18(21)15-28-25(33)29-19/h5-9,11,13-14H,3-4,10,12,15H2,1-2H3,(H2,28,29,33)
InChIKey
CZDDRNNXZYKJIT-UHFFFAOYSA-N
Compound name
2,9-diethyl-13-[2-[(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)oxy]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

458.20663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21391 220.9
[M+Na]+ 481.19585 229.0
[M-H]- 457.19935 221.0
[M+NH4]+ 476.24045 222.9
[M+K]+ 497.16979 223.6
[M+H-H2O]+ 441.20389 206.4
[M+HCOO]- 503.20483 225.9
[M+CH3COO]- 517.22048 224.9
[M+Na-2H]- 479.18130 222.4
[M]+ 458.20608 217.4
[M]- 458.20718 217.4
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.