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

literature stripe

Patent stripe

patents stripe