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

literature stripe

Patent stripe

patents stripe