CID 463561

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

Structural Information

Molecular Formula
C18H17N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=CN4)C
InChI
InChI=1S/C18H17N5O/c1-3-23-16-12(6-4-11-20-16)18(24)22(2)15-9-8-14(21-17(15)23)13-7-5-10-19-13/h4-11,19H,3H2,1-2H3
InChIKey
IPVNHELRRJRWDT-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-(1H-pyrrol-2-yl)-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

5
Patents

319.1433 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15058 180.1
[M+Na]+ 342.13252 190.6
[M-H]- 318.13602 183.2
[M+NH4]+ 337.17712 190.7
[M+K]+ 358.10646 186.6
[M+H-H2O]+ 302.14056 168.5
[M+HCOO]- 364.14150 193.9
[M+CH3COO]- 378.15715 189.3
[M+Na-2H]- 340.11797 183.0
[M]+ 319.14275 177.9
[M]- 319.14385 177.9
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

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