CID 463579

Dipyridodiazepinone deriv. 60

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC=C(C=C4)OC)C
InChI
InChI=1S/C21H20N4O2/c1-4-25-19-16(6-5-13-22-19)21(26)24(2)18-12-11-17(23-20(18)25)14-7-9-15(27-3)10-8-14/h5-13H,4H2,1-3H3
InChIKey
CQASHNCGZRXAQT-UHFFFAOYSA-N
Compound name
2-ethyl-5-(4-methoxyphenyl)-9-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

0
Patents

360.15863 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 191.5
[M+Na]+ 383.14785 201.7
[M-H]- 359.15135 196.5
[M+NH4]+ 378.19245 200.6
[M+K]+ 399.12179 199.3
[M+H-H2O]+ 343.15589 179.8
[M+HCOO]- 405.15683 206.1
[M+CH3COO]- 419.17248 200.5
[M+Na-2H]- 381.13330 195.7
[M]+ 360.15808 192.1
[M]- 360.15918 192.1
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.