CID 463151

Dipyridodiazepinone deriv. 24

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)NCCCO
InChI
InChI=1S/C17H21N5O2/c1-3-22-15-12(6-4-7-19-15)17(24)21-14-11(2)10-13(20-16(14)22)18-8-5-9-23/h4,6-7,10,23H,3,5,8-9H2,1-2H3,(H,18,20)(H,21,24)
InChIKey
SGXFRGLRYZSEDC-UHFFFAOYSA-N
Compound name
2-ethyl-5-(3-hydroxypropylamino)-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

327.16953 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 181.1
[M+Na]+ 350.15875 189.2
[M-H]- 326.16225 180.6
[M+NH4]+ 345.20335 190.4
[M+K]+ 366.13269 187.3
[M+H-H2O]+ 310.16679 170.8
[M+HCOO]- 372.16773 194.2
[M+CH3COO]- 386.18338 189.1
[M+Na-2H]- 348.14420 186.0
[M]+ 327.16898 178.9
[M]- 327.17008 178.9
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