CID 463150

Dipyridodiazepinone deriv. 23

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)NCCO
InChI
InChI=1S/C16H19N5O2/c1-3-21-14-11(5-4-6-18-14)16(23)20-13-10(2)9-12(17-7-8-22)19-15(13)21/h4-6,9,22H,3,7-8H2,1-2H3,(H,17,19)(H,20,23)
InChIKey
NLDQVMDBRMGUMI-UHFFFAOYSA-N
Compound name
2-ethyl-5-(2-hydroxyethylamino)-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

313.15387 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 176.9
[M+Na]+ 336.14309 185.5
[M-H]- 312.14659 176.6
[M+NH4]+ 331.18769 186.8
[M+K]+ 352.11703 183.8
[M+H-H2O]+ 296.15113 166.8
[M+HCOO]- 358.15207 190.4
[M+CH3COO]- 372.16772 185.4
[M+Na-2H]- 334.12854 182.3
[M]+ 313.15332 174.4
[M]- 313.15442 174.4
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.