CID 463548

Chembl144852

Structural Information

Molecular Formula
C18H19N5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)N4CC=CC4)C
InChI
InChI=1S/C18H19N5O/c1-3-23-16-13(7-6-10-19-16)18(24)21(2)14-8-9-15(20-17(14)23)22-11-4-5-12-22/h4-10H,3,11-12H2,1-2H3
InChIKey
VTEIYHFJVCKMCA-UHFFFAOYSA-N
Compound name
5-(2,5-dihydropyrrol-1-yl)-2-ethyl-9-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

0
Patents

321.15897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16625 180.3
[M+Na]+ 344.14819 190.2
[M-H]- 320.15169 184.1
[M+NH4]+ 339.19279 191.3
[M+K]+ 360.12213 186.8
[M+H-H2O]+ 304.15623 168.1
[M+HCOO]- 366.15717 194.0
[M+CH3COO]- 380.17282 189.5
[M+Na-2H]- 342.13364 182.5
[M]+ 321.15842 178.3
[M]- 321.15952 178.3
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.