CID 463138

Dipyridodiazepinone deriv. 9

Structural Information

Molecular Formula
C18H22N4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)C(C)(C)C
InChI
InChI=1S/C18H22N4O/c1-6-22-15-12(8-7-9-19-15)17(23)21-14-11(2)10-13(18(3,4)5)20-16(14)22/h7-10H,6H2,1-5H3,(H,21,23)
InChIKey
MKTCEDOGXISEOD-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-ethyl-7-methyl-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

2
Patents

310.17935 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18663 179.2
[M+Na]+ 333.16857 188.8
[M-H]- 309.17207 180.1
[M+NH4]+ 328.21317 190.4
[M+K]+ 349.14251 186.8
[M+H-H2O]+ 293.17661 169.9
[M+HCOO]- 355.17755 190.8
[M+CH3COO]- 369.19320 188.3
[M+Na-2H]- 331.15402 184.1
[M]+ 310.17880 177.7
[M]- 310.17990 177.7
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.