CID 3012449

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

Structural Information

Molecular Formula
C28H28N6O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC5=CC=CC=N5)C)C
InChI
InChI=1S/C28H28N6O2/c1-4-34-26-22(28(35)33(3)23-8-7-14-30-27(23)34)17-20(18-31-26)12-15-36-24-11-10-21(16-19(24)2)32-25-9-5-6-13-29-25/h5-11,13-14,16-18H,4,12,15H2,1-3H3,(H,29,32)
InChIKey
AMEPOYWHJWGNNN-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-[2-methyl-4-(pyridin-2-ylamino)phenoxy]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

480.2274 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.23468 228.5
[M+Na]+ 503.21662 236.9
[M-H]- 479.22012 234.6
[M+NH4]+ 498.26122 230.9
[M+K]+ 519.19056 232.8
[M+H-H2O]+ 463.22466 213.3
[M+HCOO]- 525.22560 241.2
[M+CH3COO]- 539.24125 234.1
[M+Na-2H]- 501.20207 231.2
[M]+ 480.22685 228.6
[M]- 480.22795 228.6
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.