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]+ 340.176806 185.5
[M+Na]+ 362.158748 193.6
[M-H]- 338.162254 188.6
[M+NH4]+ 357.203353 192.4
[M+K]+ 378.132688 192.2
[M+H-H2O]+ 322.166790 172.1
[M+HCOO]- 384.167731 194.9
[M+CH3COO]- 398.183381 193.2
[M+Na-2H]- 360.144196 189.0
[M]+ 339.16898142 181.8
[M]- 339.17007858 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.