CID 5327625

Chembl99844

Structural Information

Molecular Formula
C21H19N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)/C=C/C4=CC=NC=C4)C
InChI
InChI=1S/C21H19N5O/c1-3-26-19-17(21(27)25(2)18-5-4-10-23-20(18)26)13-16(14-24-19)7-6-15-8-11-22-12-9-15/h4-14H,3H2,1-2H3/b7-6+
InChIKey
XIIIMVPYQFDGBH-VOTSOKGWSA-N
Compound name
2-ethyl-9-methyl-13-[(E)-2-pyridin-4-ylethenyl]-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

4
Patents

357.15897 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16625 192.6
[M+Na]+ 380.14819 202.7
[M-H]- 356.15169 195.9
[M+NH4]+ 375.19279 200.3
[M+K]+ 396.12213 198.3
[M+H-H2O]+ 340.15623 179.6
[M+HCOO]- 402.15717 205.9
[M+CH3COO]- 416.17282 200.7
[M+Na-2H]- 378.13364 197.4
[M]+ 357.15842 191.2
[M]- 357.15952 191.2
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