CID 463553

Dipyridodiazepinone deriv. 33

Structural Information

Molecular Formula
C18H17N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N4C=CC=C4)C
InChI
InChI=1S/C18H17N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h4-12H,3H2,1-2H3
InChIKey
OYXYUHYMXKMISB-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-pyrrol-1-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

0
Patents

319.1433 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15058 179.4
[M+Na]+ 342.13252 190.4
[M-H]- 318.13602 183.7
[M+NH4]+ 337.17712 190.6
[M+K]+ 358.10646 186.9
[M+H-H2O]+ 302.14056 167.5
[M+HCOO]- 364.14150 194.6
[M+CH3COO]- 378.15715 189.2
[M+Na-2H]- 340.11797 182.6
[M]+ 319.14275 178.9
[M]- 319.14385 178.9
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

No patent data available for this compound.