CID 470729

5,11-dihydro-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=NC=C4)C
InChI
InChI=1S/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-5-4-10-23-20(18)26)13-16(14-24-19)7-6-15-8-11-22-12-9-15/h4-5,8-14H,3,6-7H2,1-2H3
InChIKey
QSEZKNHRUQRMIL-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-(2-pyridin-4-ylethyl)-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

1
References

4
Patents

359.17462 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 192.9
[M+Na]+ 382.163838 202.7
[M-H]- 358.167344 196.1
[M+NH4]+ 377.208443 200.6
[M+K]+ 398.137778 198.8
[M+H-H2O]+ 342.171880 179.8
[M+HCOO]- 404.172821 206.0
[M+CH3COO]- 418.188471 201.0
[M+Na-2H]- 380.149286 197.7
[M]+ 359.17407142 192.2
[M]- 359.17516858 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe