CID 460383

Chembl2115329

Structural Information

Molecular Formula
C20H19N5O
SMILES
CCN1C2=C(N=CC(=C2)C3=CC(=CC=C3)N)N(C(=O)C4=C1N=CC=C4)C
InChI
InChI=1S/C20H19N5O/c1-3-25-17-11-14(13-6-4-7-15(21)10-13)12-23-19(17)24(2)20(26)16-8-5-9-22-18(16)25/h4-12H,3,21H2,1-2H3
InChIKey
OOCXBHKJSDSULW-UHFFFAOYSA-N
Compound name
14-(3-aminophenyl)-2-ethyl-10-methyl-2,4,10,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.15897 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16625 189.2
[M+Na]+ 368.14819 199.4
[M-H]- 344.15169 194.1
[M+NH4]+ 363.19279 198.7
[M+K]+ 384.12213 196.5
[M+H-H2O]+ 328.15623 177.6
[M+HCOO]- 390.15717 204.5
[M+CH3COO]- 404.17282 198.2
[M+Na-2H]- 366.13364 193.7
[M]+ 345.15842 187.0
[M]- 345.15952 187.0
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.