CID 463578

Dipyridodiazepinone deriv. 58

Structural Information

Molecular Formula
C20H18N4O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CC(=CC=C4)O)C
InChI
InChI=1S/C20H18N4O2/c1-3-24-18-15(8-5-11-21-18)20(26)23(2)17-10-9-16(22-19(17)24)13-6-4-7-14(25)12-13/h4-12,25H,3H2,1-2H3
InChIKey
IKZVNDBXJCSUFF-UHFFFAOYSA-N
Compound name
2-ethyl-5-(3-hydroxyphenyl)-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

346.14297 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 187.7
[M+Na]+ 369.13219 198.0
[M-H]- 345.13569 191.7
[M+NH4]+ 364.17679 196.9
[M+K]+ 385.10613 195.2
[M+H-H2O]+ 329.14023 176.6
[M+HCOO]- 391.14117 201.3
[M+CH3COO]- 405.15682 196.6
[M+Na-2H]- 367.11764 192.2
[M]+ 346.14242 186.5
[M]- 346.14352 186.5
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.