CID 3012413

11-ethyl-5-methyl-8-[2-(3-phenylphenoxy)ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C28H26N4O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC(=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C28H26N4O2/c1-3-32-26-24(28(33)31(2)25-13-8-15-29-27(25)32)17-20(19-30-26)14-16-34-23-12-7-11-22(18-23)21-9-5-4-6-10-21/h4-13,15,17-19H,3,14,16H2,1-2H3
InChIKey
WXWQHJVGYOAMEW-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(3-phenylphenoxy)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

450.20557 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21285 219.4
[M+Na]+ 473.19479 227.6
[M-H]- 449.19829 226.3
[M+NH4]+ 468.23939 224.1
[M+K]+ 489.16873 223.4
[M+H-H2O]+ 433.20283 205.5
[M+HCOO]- 495.20377 232.4
[M+CH3COO]- 509.21942 225.9
[M+Na-2H]- 471.18024 221.9
[M]+ 450.20502 219.1
[M]- 450.20612 219.1
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.