CID 463546

Dipyridodiazepinone deriv. 26

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)N(C)CCO
InChI
InChI=1S/C17H21N5O2/c1-4-22-15-12(6-5-7-18-15)17(24)20-14-11(2)10-13(19-16(14)22)21(3)8-9-23/h5-7,10,23H,4,8-9H2,1-3H3,(H,20,24)
InChIKey
PKTDOGBMTZCKJY-UHFFFAOYSA-N
Compound name
2-ethyl-5-[2-hydroxyethyl(methyl)amino]-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

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 179.9
[M+Na]+ 350.15875 188.2
[M-H]- 326.16225 180.8
[M+NH4]+ 345.20335 189.8
[M+K]+ 366.13269 187.5
[M+H-H2O]+ 310.16679 169.6
[M+HCOO]- 372.16773 193.5
[M+CH3COO]- 386.18338 188.5
[M+Na-2H]- 348.14420 184.3
[M]+ 327.16898 178.8
[M]- 327.17008 178.8
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