CID 463551

Chembl145295

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N4CCOCC4)C
InChI
InChI=1S/C18H21N5O2/c1-3-23-16-13(5-4-8-19-16)18(24)21(2)14-6-7-15(20-17(14)23)22-9-11-25-12-10-22/h4-8H,3,9-12H2,1-2H3
InChIKey
FMWNAIUESNDFAN-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-morpholin-4-yl-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

339.16953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 185.5
[M+Na]+ 362.15875 193.6
[M-H]- 338.16225 188.6
[M+NH4]+ 357.20335 192.4
[M+K]+ 378.13269 192.2
[M+H-H2O]+ 322.16679 172.1
[M+HCOO]- 384.16773 194.9
[M+CH3COO]- 398.18338 193.2
[M+Na-2H]- 360.14420 189.0
[M]+ 339.16898 181.8
[M]- 339.17008 181.8
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

No patent data available for this compound.