CID 15956326

Schembl6957646

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCN1C2=C(C=C(C=N2)CCC3=CC=NC=C3)C(=O)NC4=C(C=CN=C41)C
InChI
InChI=1S/C21H21N5O/c1-3-26-19-17(21(27)25-18-14(2)6-11-23-20(18)26)12-16(13-24-19)5-4-15-7-9-22-10-8-15/h6-13H,3-5H2,1-2H3,(H,25,27)
InChIKey
MECKBRFCAXMNIM-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

359.17462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 193.4
[M+Na]+ 382.163838 202.7
[M-H]- 358.167344 195.4
[M+NH4]+ 377.208443 200.5
[M+K]+ 398.137778 198.3
[M+H-H2O]+ 342.171880 180.7
[M+HCOO]- 404.172821 205.1
[M+CH3COO]- 418.188471 200.9
[M+Na-2H]- 380.149286 197.9
[M]+ 359.17407142 191.1
[M]- 359.17516858 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe