CID 3012362

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

Structural Information

Molecular Formula
C26H24N6O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=NC=CC=N5)C
InChI
InChI=1S/C26H24N6O2/c1-3-32-24-21(26(33)31(2)22-6-4-12-29-25(22)32)16-18(17-30-24)11-15-34-20-9-7-19(8-10-20)23-27-13-5-14-28-23/h4-10,12-14,16-17H,3,11,15H2,1-2H3
InChIKey
CHEAGFRPHAERBN-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(4-pyrimidin-2-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

452.19608 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.20336 220.4
[M+Na]+ 475.18530 229.7
[M-H]- 451.18880 225.0
[M+NH4]+ 470.22990 222.4
[M+K]+ 491.15924 224.8
[M+H-H2O]+ 435.19334 204.4
[M+HCOO]- 497.19428 231.3
[M+CH3COO]- 511.20993 226.1
[M+Na-2H]- 473.17075 223.8
[M]+ 452.19553 220.3
[M]- 452.19663 220.3
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.